Hexaethylene glycol monododecyl ether

ID: ALA4758406

Cas Number: 3055-96-7

PubChem CID: 18282

Product Number: H475295, Order Now?

Max Phase: Preclinical

Molecular Formula: C24H50O7

Molecular Weight: 450.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO

Standard InChI:  InChI=1S/C24H50O7/c1-2-3-4-5-6-7-8-9-10-11-13-26-15-17-28-19-21-30-23-24-31-22-20-29-18-16-27-14-12-25/h25H,2-24H2,1H3

Standard InChI Key:  OJCFEGKCRWEVSN-UHFFFAOYSA-N

Molfile:  

 
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   21.1229   -6.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8320   -7.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5369   -6.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2460   -7.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9551   -6.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6642   -7.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3691   -6.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0782   -7.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468   -7.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4758406

   Hexaethylene glycol monododecyl ether

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 450.66

Molecular Weight (Monoisotopic): 450.3557

AlogP: 4.00

#Rotatable Bonds: 28

Polar Surface Area: 75.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.08

CX LogD: 4.08

Aromatic Rings: ┄

Heavy Atoms: 31

QED Weighted: 0.18

Np Likeness Score: 0.07

References

1. Sun D,Peyear TA,Bennett WFD,Holcomb M,He S,Zhu F,Lightstone FC,Andersen OS,Ingólfsson HI.  (2020)  Assessing the Perturbing Effects of Drugs on Lipid Bilayers Using Gramicidin Channel-Based In Silico and In Vitro Assays.,  63  (20.0): [PMID:32945672] [10.1021/acs.jmedchem.0c00958]

Source

Source(1):

• Scientific Literature