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CAS 1002-96-6 (E)-docos-11-enoic acid molecular structure lightbox
CAS RN: 1002-96-6

(E)-docos-11-enoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260213 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1002-96-6
  • Purity/Analytical Methods: >99.0%
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1002-96-6 / (Z)-docos-11-enoic acid

11(Z)-Docosenoic Acid | SCHEMBL198162 | KJDZDTDNIULJBE-UHFFFAOYSA-N

Standard CAS: 1002-96-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
1002-96-6
Multi CAS
Yes
Molecular Formula
C22H42O2
Molecular Weight
338.600000
Exact Mass
338.318481
SMILES
CCCCCCCCCC/C=C\CCCCCCCCCC(=O)O
InChI
InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h11-12H,2-10,13-21H2,1H3,(H,23,24)/b12-11-
InChIKey
KJDZDTDNIULJBE-QXMHVHEDSA-N
Synonyms
11(Z)-Docosenoic Acid SCHEMBL198162 KJDZDTDNIULJBE-UHFFFAOYSA-N PD156331 NS00122859

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.86
Rotatable bonds
19
H-bond acceptors
1
H-bond donors
1
Molar refractivity
105.56
TPSA
37.3

LogP / Solubility

WLOGP
7.67
MLOGP
6.77
XLogP3
8.7
Consensus LogP
7.71
Log S (ESOL)
-5.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.51
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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