CAS RN: 13894-61-6
Methyl (E)-hex-3-enoate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250401 | 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINM905398
13894-61-6 / methyl (E)-hex-3-enoate
Basic Information
CAS
13894-61-6
Multi CAS
No
Molecular Formula
C7H12O2
Molecular Weight
128.170000
Exact Mass
128.083730
SMILES
CC/C=C/CC(=O)OC
InChI
InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h4-5H,3,6H2,1-2H3/b5-4+
InChIKey
XEAIHUDTEINXFG-SNAWJCMRSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
36.06
TPSA
26.3
LogP / Solubility
WLOGP
1.52
MLOGP
1.33
XLogP3
1.5
Consensus LogP
1.45
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.71
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
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)
-2.43
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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