formaldehyde cyclododecyl ethyl acetal

ID: ALA3730724

Cas Number: 58567-11-6

PubChem CID: 94111

Max Phase: Preclinical

Molecular Formula: C15H30O2

Molecular Weight: 242.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOCOC1CCCCCCCCCCC1

Standard InChI:  InChI=1S/C15H30O2/c1-2-16-14-17-15-12-10-8-6-4-3-5-7-9-11-13-15/h15H,2-14H2,1H3

Standard InChI Key:  VQNUNMBDOKEZHS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
    8.7561    2.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7157    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4169    2.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1157    1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170    2.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    2.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -2.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
  6 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3730724

   (Ethoxymethoxy)cyclododecane

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: 242.40

Molecular Weight (Monoisotopic): 242.2246

AlogP: 4.67

#Rotatable Bonds: 4

Polar Surface Area: 18.46

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.53

Np Likeness Score: 0.25

References

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

Source

Source(1):

• Patent Bioactivity Data