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CAS 1119-63-7 9-METHYLDECANOIC ACID molecular structure lightbox
CAS RN: 1119-63-7

9-METHYLDECANOIC ACID

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Batchno.20250514 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1119-63-7
  • Purity/Analytical Methods: >99.0%
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1119-63-7 / 9-methyldecanoic acid

9-methyldecanoic acid | 9-methyl-decanoic acid | DTXSID30415547

Standard CAS: 1119-63-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1119-63-7
Multi CAS
Yes
Molecular Formula
C11H22O2
Molecular Weight
186.290000
Exact Mass
186.161980
SMILES
CC(C)CCCCCCCC(=O)O
InChI
InChI=1S/C11H22O2/c1-10(2)8-6-4-3-5-7-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
InChIKey
VSAJTRPXXNCHGB-UHFFFAOYSA-N
Synonyms
9-methyldecanoic acid 9-methyl-decanoic acid DTXSID30415547 RefChem:108019 DTXCID00208009

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.91
Rotatable bonds
8
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.79
TPSA
37.3

LogP / Solubility

WLOGP
3.46
MLOGP
3.04
XLogP3
4.3
Consensus LogP
3.6
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.4

Drug-likeness / Medicinal Chemistry

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

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