Mrv0541 02241204592D          

 17 17  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0901

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC(=CC(=C1)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H21NO2/c1-9(2)11-6-12(10(3)4)8-13(7-11)17-14(16)15-5/h6-10H,1-5H3,(H,15,16)

> <INCHI_KEY>
CUTUCYVZTGGYDL-UHFFFAOYSA-N

> <FORMULA>
C14H21NO2

> <MOLECULAR_WEIGHT>
235.322

> <EXACT_MASS>
235.157228921

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.488057606950505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-bis(propan-2-yl)phenyl N-methylcarbamate

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.9606556236666672

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.771926884848043

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
69.1454

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-diisopropylphenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0901

> <NAME>
3,5-Diisopropylphenyl methylcarbamate

> <CAS>
330-64-3

> <SYNONYMS>
3,5-Bis(1-methylethyl)phenol, methylcarbamate; 3,5-Bis(1-methylethyl)phenyl methylcarbamate; 3,5-Diisopropylphenyl methylcarbamic acid; 3,5-Diisopropylphenyl N-methylcarbamate; Carbamic acid, methyl-, 3,5-bis(1-methylethyl)phenyl ester; Carbamic acid, methyl-, 3,5-diisopropylphenyl ester; Caswell No. 356A; Decylic acid; Hooker hrs-1422; N-Capric acid; Phenol, 3,5-bis(1-methylethyl)-, methylcarbamate; Phenol, 3,5-diisopropyl-, methylcarbamate

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Amine; Ester; Carbamate; Synthetic Compound

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