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CAS 16694-32-9 7-Oxooctadecanoic acid molecular structure lightbox
CAS RN: 16694-32-9

7-Oxooctadecanoic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250824 25mg / 100mg / 250mg Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: LINO905626
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16694-32-9 / 7-oxooctadecanoic acid

Standard CAS: 16694-32-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16694-32-9
Multi CAS
No
Molecular Formula
C18H34O3
Molecular Weight
298.500000
Exact Mass
298.250795
SMILES
CCCCCCCCCCCC(=O)CCCCCC(=O)O
InChI
InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-11-14-17(19)15-12-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21)
InChIKey
QVRRSLQNYJZXJI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.89
Rotatable bonds
16
H-bond acceptors
2
H-bond donors
1
Molar refractivity
87.57
TPSA
54.37

LogP / Solubility

WLOGP
5.51
MLOGP
4.86
XLogP3
5
Consensus LogP
5.12
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-8.09
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)
-0.63

Drug-likeness / Medicinal Chemistry

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

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