[(E)-3-phenylprop-2-enyl] butanoate

C13H16O2 — CID 5355254

IUPAC[(E)-3-phenylprop-2-enyl] butanoate
SMILESCCCC(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3/b10-6+
InChIKeyYZYPQKZWNXANRB-UXBLZVDNSA-N
MW204.27 g/mol
LogP3.04
Rot. Bonds5

About [(E)-3-phenylprop-2-enyl] butanoate

[(E)-3-phenylprop-2-enyl] butanoate (PubChem CID 5355254) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] butanoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] butanoate
PubChem CID5355254
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name[(E)-3-phenylprop-2-enyl] butanoate
SMILESCCCC(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3/b10-6+
InChIKeyYZYPQKZWNXANRB-UXBLZVDNSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] butanoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] butanoate (CID 5355254) is [(E)-3-phenylprop-2-enyl] butanoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] butanoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] butanoate is CCCC(=O)OC/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] butanoate?
The InChIKey is YZYPQKZWNXANRB-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3/b10-6+.
What are the key properties of [(E)-3-phenylprop-2-enyl] butanoate?
[(E)-3-phenylprop-2-enyl] butanoate has a molecular weight of 204.27 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] butanoate is sourced from PubChem (CID 5355254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).