CAS RN: 70436-08-7
4-(1′-but-3′-enyl)-2-cyclohex-2-en-1-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260311 | 250mg | Out of stock | 15 business days | Inquiry |
70436-08-7 / 4-but-3-enylcyclohex-2-en-1-one
4-(But-3-en-1-yl)cyclohex-2-en-1-one | SCHEMBL10406473 | DTXSID20509883
Basic Information
CAS
70436-08-7
Multi CAS
No
Molecular Formula
C10H14O
Molecular Weight
150.220000
Exact Mass
150.104465
SMILES
C=CCCC1CCC(=O)C=C1
InChI
InChI=1S/C10H14O/c1-2-3-4-9-5-7-10(11)8-6-9/h2,5,7,9H,1,3-4,6,8H2
InChIKey
WOHOFQIQRBIQOG-UHFFFAOYSA-N
Synonyms
4-(But-3-en-1-yl)cyclohex-2-en-1-one
SCHEMBL10406473
DTXSID20509883
WOHOFQIQRBIQOG-UHFFFAOYSA-N
4-(3-Butenyl)-2-cyclohexen-l-one
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
46.3
TPSA
17.07
LogP / Solubility
WLOGP
2.49
MLOGP
2.18
XLogP3
2.3
Consensus LogP
2.32
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
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)
-1.87
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
