2-cyclohexylbut-3-enyl acetate

C12H20O2 — CID 12794027

IUPAC2-cyclohexylbut-3-enyl acetate
SMILESC=CC(COC(C)=O)C1CCCCC1
InChIInChI=1S/C12H20O2/c1-3-11(9-14-10(2)13)12-7-5-4-6-8-12/h3,11-12H,1,4-9H2,2H3
InChIKeySSKAEPNTAXNWIP-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.93
Rot. Bonds4

About 2-cyclohexylbut-3-enyl acetate

2-cyclohexylbut-3-enyl acetate (PubChem CID 12794027) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-cyclohexylbut-3-enyl acetate.

Molecular Properties

Compound Name2-cyclohexylbut-3-enyl acetate
PubChem CID12794027
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-cyclohexylbut-3-enyl acetate
SMILESC=CC(COC(C)=O)C1CCCCC1
InChIInChI=1S/C12H20O2/c1-3-11(9-14-10(2)13)12-7-5-4-6-8-12/h3,11-12H,1,4-9H2,2H3
InChIKeySSKAEPNTAXNWIP-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Rhodinyl acetate
CID 8833
1-p-Menthen-9-yl acetate
CID 527144
Rescalure
CID 10934002
3-(4-Methylcyclohex-3-enyl)but-3-enyl acetate
CID 110929
delta-Terpinyl acetate
CID 91691738
Myaldyl acetate
CID 3085812
[3-(4-Methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methyl acetate
CID 73556746
[(3R)-3,7-dimethyloct-7-enyl] acetate
CID 36690979
(3S,6R)-6-Isopropenyl-3-methyl-9-decen-1-yl acetate
CID 13229578
2-(4-Prop-1-en-2-ylcyclohexen-1-yl)ethyl acetate
CID 15225986
2-(4-Prop-1-en-2-ylcyclohexen-1-yl)ethyl propanoate
CID 44448375
2-Ethenylheptyl acetate
CID 12794026

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylbut-3-enyl acetate?
The IUPAC name of 2-cyclohexylbut-3-enyl acetate (CID 12794027) is 2-cyclohexylbut-3-enyl acetate.
What is the SMILES notation for 2-cyclohexylbut-3-enyl acetate?
The canonical SMILES for 2-cyclohexylbut-3-enyl acetate is C=CC(COC(C)=O)C1CCCCC1.
What is the InChIKey of 2-cyclohexylbut-3-enyl acetate?
The InChIKey is SSKAEPNTAXNWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-11(9-14-10(2)13)12-7-5-4-6-8-12/h3,11-12H,1,4-9H2,2H3.
What are the key properties of 2-cyclohexylbut-3-enyl acetate?
2-cyclohexylbut-3-enyl acetate has a molecular weight of 196.29 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylbut-3-enyl acetate is sourced from PubChem (CID 12794027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).