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

C13H14O3 — CID 6538394

IUPAC[(E)-3-phenylprop-2-enyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C13H14O3/c1-11(14)10-13(15)16-9-5-8-12-6-3-2-4-7-12/h2-8H,9-10H2,1H3/b8-5+
InChIKeyBDCAQAAKRKWXFW-VMPITWQZSA-N
MW218.25 g/mol
LogP2.22
Rot. Bonds5

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

[(E)-3-phenylprop-2-enyl] 3-oxobutanoate (PubChem CID 6538394) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 3-oxobutanoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 3-oxobutanoate
PubChem CID6538394
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name[(E)-3-phenylprop-2-enyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C13H14O3/c1-11(14)10-13(15)16-9-5-8-12-6-3-2-4-7-12/h2-8H,9-10H2,1H3/b8-5+
InChIKeyBDCAQAAKRKWXFW-VMPITWQZSA-N
XLogP2.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 3-oxobutanoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 3-oxobutanoate (CID 6538394) is [(E)-3-phenylprop-2-enyl] 3-oxobutanoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 3-oxobutanoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 3-oxobutanoate is CC(=O)CC(=O)OC/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 3-oxobutanoate?
The InChIKey is BDCAQAAKRKWXFW-VMPITWQZSA-N. The full InChI is InChI=1S/C13H14O3/c1-11(14)10-13(15)16-9-5-8-12-6-3-2-4-7-12/h2-8H,9-10H2,1H3/b8-5+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 3-oxobutanoate?
[(E)-3-phenylprop-2-enyl] 3-oxobutanoate has a molecular weight of 218.25 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 3-oxobutanoate is sourced from PubChem (CID 6538394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).