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CAS 81925-81-7 5-METHYL-2-HEPTEN-4-ONE molecular structure lightbox
CAS RN: 81925-81-7

5-METHYL-2-HEPTEN-4-ONE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250513 1g / 5g / 25g Confirm by inquiry Shandong, Guangdong, Hebei Inquiry
  • Product code: starshine_CAS81925-81-7
  • Purity/Analytical Methods: >99.0%
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81925-81-7 / 5-methylhept-2-en-4-one

Standard CAS: 81925-81-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81925-81-7
Multi CAS
Yes
Molecular Formula
C8H14O
Molecular Weight
126.200000
Exact Mass
126.104465
InChI
InChI=1S/C8H14O/c1-4-6-8(9)7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+
InChIKey
ARJWAURHQDJJAC-GQCTYLIASA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.62
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
39.28
TPSA
17.07

LogP / Solubility

WLOGP
2.18
MLOGP
1.91
XLogP3
2.2
Consensus LogP
2.1
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
Class (SILICOS-IT)
Moderately 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)
-1.94

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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