cyclohex-3-en-1-yl acetate

C8H12O2 — CID 538056

IUPACcyclohex-3-en-1-yl acetate
SMILESCC(=O)OC1CC=CCC1
InChIInChI=1S/C8H12O2/c1-7(9)10-8-5-3-2-4-6-8/h2-3,8H,4-6H2,1H3
InChIKeyIIOLXIVFODJEDX-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.66
Rot. Bonds1

About cyclohex-3-en-1-yl acetate

cyclohex-3-en-1-yl acetate (PubChem CID 538056) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is cyclohex-3-en-1-yl acetate.

Molecular Properties

Compound Namecyclohex-3-en-1-yl acetate
PubChem CID538056
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Namecyclohex-3-en-1-yl acetate
SMILESCC(=O)OC1CC=CCC1
InChIInChI=1S/C8H12O2/c1-7(9)10-8-5-3-2-4-6-8/h2-3,8H,4-6H2,1H3
InChIKeyIIOLXIVFODJEDX-UHFFFAOYSA-N
XLogP1.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.66
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 cyclohex-3-en-1-yl acetate?
The IUPAC name of cyclohex-3-en-1-yl acetate (CID 538056) is cyclohex-3-en-1-yl acetate.
What is the SMILES notation for cyclohex-3-en-1-yl acetate?
The canonical SMILES for cyclohex-3-en-1-yl acetate is CC(=O)OC1CC=CCC1.
What is the InChIKey of cyclohex-3-en-1-yl acetate?
The InChIKey is IIOLXIVFODJEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-7(9)10-8-5-3-2-4-6-8/h2-3,8H,4-6H2,1H3.
What are the key properties of cyclohex-3-en-1-yl acetate?
cyclohex-3-en-1-yl acetate has a molecular weight of 140.18 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-yl acetate is sourced from PubChem (CID 538056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).