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CAS 13152-05-1 3-Methylcyclooctene molecular structure lightbox
CAS RN: 13152-05-1

3-Methylcyclooctene

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250815 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: LINM888565
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13152-05-1 / (1Z)-3-methylcyclooctene

Standard CAS: 13152-05-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13152-05-1
Multi CAS
No
Molecular Formula
C9H16
Molecular Weight
124.220000
Exact Mass
124.125201
SMILES
CC/1CCCCC/C=C1
InChI
InChI=1S/C9H16/c1-9-7-5-3-2-4-6-8-9/h5,7,9H,2-4,6,8H2,1H3/b7-5-
InChIKey
VGMAAJKEQOXIML-ALCCZGGFSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.78
Molar refractivity
41.39
TPSA
0.0000

LogP / Solubility

WLOGP
3.14
MLOGP
2.76
XLogP3
3.9
Consensus LogP
3.27
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
Class (SILICOS-IT)
Poorly 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)
-1.25

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
2

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