4-(1-ethoxyvinyl)-3,3,5,5-tetramethyl-cyclohexanone

ID: ALA3727737

Cas Number: 36306-87-3

PubChem CID: 118292

Max Phase: Preclinical

Molecular Formula: C14H24O2

Molecular Weight: 224.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(OCC)C1C(C)(C)CC(=O)CC1(C)C

Standard InChI:  InChI=1S/C14H24O2/c1-7-16-10(2)12-13(3,4)8-11(15)9-14(12,5)6/h12H,2,7-9H2,1,3-6H3

Standard InChI Key:  YLNYLLVKHRZLGO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    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
    2.3383   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3238   -0.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -1.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    2.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530    2.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024    2.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2387    0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  5  8  1  0
  5  9  1  0
  3 10  1  0
  3 11  1  0
 12 13  2  0
 15 16  1  0
 14 15  1  0
 12 14  1  0
  4 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3727737

   4-(1-Ethoxyvinyl)-3,3,5,5-tetramethylcyclohexanone

Molecule Features

Natural Product: No

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: 224.34

Molecular Weight (Monoisotopic): 224.1776

AlogP: 3.57

#Rotatable Bonds: 3

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.69

Np Likeness Score: 1.01

References

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

Source

Source(1):

• Patent Bioactivity Data