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CAS 17427-21-3 4-hydroxy Hexenal molecular structure lightbox
CAS RN: 17427-21-3

4-hydroxy Hexenal

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250428 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS17427-21-3
  • Purity/Analytical Methods: >99.0%
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17427-21-3 / (E)-4-hydroxyhex-2-enal

Standard CAS: 17427-21-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17427-21-3
Multi CAS
No
Molecular Formula
C6H10O2
Molecular Weight
114.140000
Exact Mass
114.068080
SMILES
CCC(/C=C/C=O)O
InChI
InChI=1S/C6H10O2/c1-2-6(8)4-3-5-7/h3-6,8H,2H2,1H3/b4-3+
InChIKey
JYTUBIHWMKQZRB-ONEGZZNKSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
31.5
TPSA
37.3

LogP / Solubility

WLOGP
0.51
MLOGP
0.44
XLogP3
0.2
Consensus LogP
0.38
Log S (ESOL)
-0.67
Class (ESOL)
Very soluble
Log S (Ali)
-0.87
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.19
Class (SILICOS-IT)
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)
-3.05

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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