[(E)-hex-4-en-3-yl] benzoate

C13H16O2 — CID 134896656

IUPAC[(E)-hex-4-en-3-yl] benzoate
SMILESC/C=C/C(CC)OC(=O)c1ccccc1
InChIInChI=1S/C13H16O2/c1-3-8-12(4-2)15-13(14)11-9-6-5-7-10-11/h3,5-10,12H,4H2,1-2H3/b8-3+
InChIKeyAZSPWYGYDIXDHH-FPYGCLRLSA-N
MW204.27 g/mol
LogP3.20
Rot. Bonds4

About [(E)-hex-4-en-3-yl] benzoate

[(E)-hex-4-en-3-yl] benzoate (PubChem CID 134896656) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is [(E)-hex-4-en-3-yl] benzoate.

Molecular Properties

Compound Name[(E)-hex-4-en-3-yl] benzoate
PubChem CID134896656
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name[(E)-hex-4-en-3-yl] benzoate
SMILESC/C=C/C(CC)OC(=O)c1ccccc1
InChIInChI=1S/C13H16O2/c1-3-8-12(4-2)15-13(14)11-9-6-5-7-10-11/h3,5-10,12H,4H2,1-2H3/b8-3+
InChIKeyAZSPWYGYDIXDHH-FPYGCLRLSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3R)-hex-4-en-3-yl] 2-diphenylphosphanylbenzoate
CID 173037615
1-aminopropyl benzoate;copper
CID 70588917
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
1,2-dihydroxybutyl benzoate
CID 140652937
[(E)-2-hydroxypent-3-enyl] benzoate
CID 101488122
[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
CID 101228669
[(E)-1-fluorodec-2-en-4-yl] benzoate
CID 12015067
[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
CID 92529627
1-hydroxypentan-3-yl benzoate
CID 66896563
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
[(Z)-1-phenylpent-3-enyl] benzoate
CID 15142799
[(E,4R)-1,1-dimethoxyundec-2-en-4-yl] benzoate
CID 10854198

Frequently Asked Questions

What is the IUPAC name of [(E)-hex-4-en-3-yl] benzoate?
The IUPAC name of [(E)-hex-4-en-3-yl] benzoate (CID 134896656) is [(E)-hex-4-en-3-yl] benzoate.
What is the SMILES notation for [(E)-hex-4-en-3-yl] benzoate?
The canonical SMILES for [(E)-hex-4-en-3-yl] benzoate is C/C=C/C(CC)OC(=O)c1ccccc1.
What is the InChIKey of [(E)-hex-4-en-3-yl] benzoate?
The InChIKey is AZSPWYGYDIXDHH-FPYGCLRLSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-8-12(4-2)15-13(14)11-9-6-5-7-10-11/h3,5-10,12H,4H2,1-2H3/b8-3+.
What are the key properties of [(E)-hex-4-en-3-yl] benzoate?
[(E)-hex-4-en-3-yl] benzoate has a molecular weight of 204.27 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hex-4-en-3-yl] benzoate is sourced from PubChem (CID 134896656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).