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CAS 107827-68-9 2-Ethyl-2-methyl-decanoic acid molecular structure lightbox
CAS RN: 107827-68-9

2-Ethyl-2-methyl-decanoic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250628 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS107827-68-9
  • Purity/Analytical Methods: >99.0%
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107827-68-9 / 2-ethyl-2-methyldecanoic acid

2-ethyl-2-methyldecanoic acid | 2-ethyl-2-methyl-decanoic acid | starbld0007787

Standard CAS: 107827-68-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
107827-68-9
Multi CAS
No
Molecular Formula
C13H26O2
Molecular Weight
214.340000
Exact Mass
214.193280
SMILES
CCCCCCCCC(C)(CC)C(=O)O
InChI
InChI=1S/C13H26O2/c1-4-6-7-8-9-10-11-13(3,5-2)12(14)15/h4-11H2,1-3H3,(H,14,15)
InChIKey
JFWZRVKAMYDLHQ-UHFFFAOYSA-N
Synonyms
2-ethyl-2-methyldecanoic acid 2-ethyl-2-methyl-decanoic acid starbld0007787 SCHEMBL9932880 AKOS012709587

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.92
Rotatable bonds
9
H-bond acceptors
1
H-bond donors
1
Molar refractivity
64.03
TPSA
37.3

LogP / Solubility

WLOGP
4.24
MLOGP
3.73
XLogP3
5.2
Consensus LogP
4.39
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.65
Class (SILICOS-IT)
Slightly soluble

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)
-1.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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