[(Z)-3-(4-methylcyclohex-3-en-1-yl)but-2-enyl] acetate

C13H20O2 — CID 10035971

IUPAC[(Z)-3-(4-methylcyclohex-3-en-1-yl)but-2-enyl] acetate
SMILESCC(=O)OC/C=C(/C)C1CC=C(C)CC1
InChIInChI=1S/C13H20O2/c1-10-4-6-13(7-5-10)11(2)8-9-15-12(3)14/h4,8,13H,5-7,9H2,1-3H3/b11-8-
InChIKeyVRZUSHXWKUAXEH-FLIBITNWSA-N
MW208.30 g/mol
LogP3.24
Rot. Bonds3

About [(Z)-3-(4-methylcyclohex-3-en-1-yl)but-2-enyl] acetate

[(Z)-3-(4-methylcyclohex-3-en-1-yl)but-2-enyl] acetate (PubChem CID 10035971) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is [(Z)-3-(4-methylcyclohex-3-en-1-yl)but-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-3-(4-methylcyclohex-3-en-1-yl)but-2-enyl] acetate
PubChem CID10035971
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name[(Z)-3-(4-methylcyclohex-3-en-1-yl)but-2-enyl] acetate
SMILESCC(=O)OC/C=C(/C)C1CC=C(C)CC1
InChIInChI=1S/C13H20O2/c1-10-4-6-13(7-5-10)11(2)8-9-15-12(3)14/h4,8,13H,5-7,9H2,1-3H3/b11-8-
InChIKeyVRZUSHXWKUAXEH-FLIBITNWSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.24
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 [(Z)-3-(4-methylcyclohex-3-en-1-yl)but-2-enyl] acetate?
The IUPAC name of [(Z)-3-(4-methylcyclohex-3-en-1-yl)but-2-enyl] acetate (CID 10035971) is [(Z)-3-(4-methylcyclohex-3-en-1-yl)but-2-enyl] acetate.
What is the SMILES notation for [(Z)-3-(4-methylcyclohex-3-en-1-yl)but-2-enyl] acetate?
The canonical SMILES for [(Z)-3-(4-methylcyclohex-3-en-1-yl)but-2-enyl] acetate is CC(=O)OC/C=C(/C)C1CC=C(C)CC1.
What is the InChIKey of [(Z)-3-(4-methylcyclohex-3-en-1-yl)but-2-enyl] acetate?
The InChIKey is VRZUSHXWKUAXEH-FLIBITNWSA-N. The full InChI is InChI=1S/C13H20O2/c1-10-4-6-13(7-5-10)11(2)8-9-15-12(3)14/h4,8,13H,5-7,9H2,1-3H3/b11-8-.
What are the key properties of [(Z)-3-(4-methylcyclohex-3-en-1-yl)but-2-enyl] acetate?
[(Z)-3-(4-methylcyclohex-3-en-1-yl)but-2-enyl] acetate has a molecular weight of 208.30 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(4-methylcyclohex-3-en-1-yl)but-2-enyl] acetate is sourced from PubChem (CID 10035971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).