[(Z)-hex-3-enyl] benzoate

C13H16O2 — CID 5367706

IUPAC[(Z)-hex-3-enyl] benzoate
SMILESCC/C=C\CCOC(=O)c1ccccc1
InChIInChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3-
InChIKeyBCOXBEHFBZOJJZ-ARJAWSKDSA-N
MW204.27 g/mol
LogP3.20
Rot. Bonds5

About [(Z)-hex-3-enyl] benzoate

[(Z)-hex-3-enyl] benzoate (PubChem CID 5367706) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is [(Z)-hex-3-enyl] benzoate.

Molecular Properties

Compound Name[(Z)-hex-3-enyl] benzoate
PubChem CID5367706
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name[(Z)-hex-3-enyl] benzoate
SMILESCC/C=C\CCOC(=O)c1ccccc1
InChIInChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3-
InChIKeyBCOXBEHFBZOJJZ-ARJAWSKDSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-hex-3-enyl] benzoate?
The IUPAC name of [(Z)-hex-3-enyl] benzoate (CID 5367706) is [(Z)-hex-3-enyl] benzoate.
What is the SMILES notation for [(Z)-hex-3-enyl] benzoate?
The canonical SMILES for [(Z)-hex-3-enyl] benzoate is CC/C=C\CCOC(=O)c1ccccc1.
What is the InChIKey of [(Z)-hex-3-enyl] benzoate?
The InChIKey is BCOXBEHFBZOJJZ-ARJAWSKDSA-N. The full InChI is InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3-.
What are the key properties of [(Z)-hex-3-enyl] benzoate?
[(Z)-hex-3-enyl] benzoate has a molecular weight of 204.27 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-hex-3-enyl] benzoate is sourced from PubChem (CID 5367706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).