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CAS 4798-59-8 2-HEPTEN-4-OL molecular structure lightbox
CAS RN: 4798-59-8

2-HEPTEN-4-OL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250426 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS4798-59-8
  • Purity/Analytical Methods: >99.0%
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4798-59-8 / hept-2-en-4-ol

Standard CAS: 4798-59-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4798-59-8
Multi CAS
Yes
Molecular Formula
C7H14O
Molecular Weight
114.190000
Exact Mass
114.104465
InChI
InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3,5,7-8H,4,6H2,1-2H3/b5-3+
InChIKey
DODCYMXUZOEOQF-HWKANZROSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.71
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
35.73
TPSA
20.23

LogP / Solubility

WLOGP
1.72
MLOGP
1.51
XLogP3
1.7
Consensus LogP
1.64
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.19
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)
-2.19

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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