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CAS 22414-64-8 2-METHYLENE-OCTANAL molecular structure lightbox
CAS RN: 22414-64-8

2-METHYLENE-OCTANAL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250618 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS22414-64-8
  • Purity/Analytical Methods: >99.0%
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22414-64-8 / 2-methylideneoctanal

Standard CAS: 22414-64-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22414-64-8
Multi CAS
No
Molecular Formula
C9H16O
Molecular Weight
140.220000
Exact Mass
140.120115
SMILES
CCCCCCC(=C)C=O
InChI
InChI=1S/C9H16O/c1-3-4-5-6-7-9(2)8-10/h8H,2-7H2,1H3
InChIKey
KWUBTLAZZWBMRT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.67
Rotatable bonds
6
H-bond acceptors
1
Molar refractivity
43.96
TPSA
17.07

LogP / Solubility

WLOGP
2.71
MLOGP
2.38
XLogP3
3.3
Consensus LogP
2.8
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.54
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)
-1.65

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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