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CAS 13126-39-1 CIS-13-OCTADECENOIC ACID molecular structure lightbox
CAS RN: 13126-39-1

CIS-13-OCTADECENOIC ACID

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Batchno.20250706 5mg / 10mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS13126-39-1
  • Purity/Analytical Methods: >99.0%
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13126-39-1 / (Z)-octadec-13-enoic acid

Standard CAS: 13126-39-1 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
13126-39-1
Multi CAS
No
Molecular Formula
C18H34O2
Molecular Weight
282.500000
Exact Mass
282.255880
SMILES
CCCC/C=C\CCCCCCCCCCCC(=O)O
InChI
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,7-17H2,1H3,(H,19,20)/b6-5-
InChIKey
BDLLSHRIFPDGQB-WAYWQWQTSA-N

Physical Properties

Melting Point
26.5 - 27 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.83
Rotatable bonds
15
H-bond acceptors
1
H-bond donors
1
Molar refractivity
87.09
TPSA
37.3

LogP / Solubility

WLOGP
6.11
MLOGP
5.39
XLogP3
7.2
Consensus LogP
6.23
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.37
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.11

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
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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