dimethyl benzyl carbinyl acetate

ID: ALA3729047

Cas Number: 14248-22-7

PubChem CID: 2753379

Max Phase: Preclinical

Molecular Formula: C12H16O2

Molecular Weight: 192.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)C(C)(C)Cc1ccccc1

Standard InChI:  InChI=1S/C12H16O2/c1-12(2,11(13)14-3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3

Standard InChI Key:  JWHXQYRCZPZNCW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292   -5.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568   -2.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  3  8  2  0
  1  2  1  0
  1  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3729047

   Methyl 2,2-dimethyl-3-phenylpropanoate

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 192.26

Molecular Weight (Monoisotopic): 192.1150

AlogP: 2.43

#Rotatable Bonds: 3

Polar Surface Area: 26.30

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.69

Np Likeness Score: 0.19

References

1.  (2013)  Agent for inhibiting odor of pyrazine derivatives, 

Source

Source(1):

• Patent Bioactivity Data