4-cyclohexylbut-3-en-2-yl acetate

C12H20O2 — CID 72956357

IUPAC4-cyclohexylbut-3-en-2-yl acetate
SMILESCC(=O)OC(C)C=CC1CCCCC1
InChIInChI=1S/C12H20O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3
InChIKeyMIRRFQPNCBSTOG-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.07
Rot. Bonds3

About 4-cyclohexylbut-3-en-2-yl acetate

4-cyclohexylbut-3-en-2-yl acetate (PubChem CID 72956357) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 4-cyclohexylbut-3-en-2-yl acetate.

Molecular Properties

Compound Name4-cyclohexylbut-3-en-2-yl acetate
PubChem CID72956357
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name4-cyclohexylbut-3-en-2-yl acetate
SMILESCC(=O)OC(C)C=CC1CCCCC1
InChIInChI=1S/C12H20O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3
InChIKeyMIRRFQPNCBSTOG-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylbut-3-en-2-yl acetate?
The IUPAC name of 4-cyclohexylbut-3-en-2-yl acetate (CID 72956357) is 4-cyclohexylbut-3-en-2-yl acetate.
What is the SMILES notation for 4-cyclohexylbut-3-en-2-yl acetate?
The canonical SMILES for 4-cyclohexylbut-3-en-2-yl acetate is CC(=O)OC(C)C=CC1CCCCC1.
What is the InChIKey of 4-cyclohexylbut-3-en-2-yl acetate?
The InChIKey is MIRRFQPNCBSTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3.
What are the key properties of 4-cyclohexylbut-3-en-2-yl acetate?
4-cyclohexylbut-3-en-2-yl acetate has a molecular weight of 196.29 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylbut-3-en-2-yl acetate is sourced from PubChem (CID 72956357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).