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CAS 2012-14-8 9,12-OCTADECADIYNOIC ACID molecular structure lightbox
CAS RN: 2012-14-8

9,12-OCTADECADIYNOIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250920 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2012-14-8
  • Purity/Analytical Methods: >99.0%
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2012-14-8 / octadeca-9,12-diynoic acid

Standard CAS: 2012-14-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2012-14-8
Multi CAS
No
Molecular Formula
C18H28O2
Molecular Weight
276.400000
Exact Mass
276.208930
SMILES
CCCCCC#CCC#CCCCCCCCC(=O)O
InChI
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,8,11-17H2,1H3,(H,19,20)
InChIKey
KDYILQLPKVZDGB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.72
Rotatable bonds
10
H-bond acceptors
1
H-bond donors
1
Molar refractivity
84.27
TPSA
37.3

LogP / Solubility

WLOGP
4.78
MLOGP
4.21
XLogP3
6.3
Consensus LogP
5.1
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.62
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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