butyl (E)-3-phenylprop-2-enoate

C13H16O2 — CID 5273465

IUPACbutyl (E)-3-phenylprop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H16O2/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3/b10-9+
InChIKeyOHHIVLJVBNCSHV-MDZDMXLPSA-N
MW204.27 g/mol
LogP3.04
Rot. Bonds5

About butyl (E)-3-phenylprop-2-enoate

butyl (E)-3-phenylprop-2-enoate (PubChem CID 5273465) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is butyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-phenylprop-2-enoate
PubChem CID5273465
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Namebutyl (E)-3-phenylprop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H16O2/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3/b10-9+
InChIKeyOHHIVLJVBNCSHV-MDZDMXLPSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-phenylprop-2-enoate?
The IUPAC name of butyl (E)-3-phenylprop-2-enoate (CID 5273465) is butyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for butyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for butyl (E)-3-phenylprop-2-enoate is CCCCOC(=O)/C=C/c1ccccc1.
What is the InChIKey of butyl (E)-3-phenylprop-2-enoate?
The InChIKey is OHHIVLJVBNCSHV-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H16O2/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3/b10-9+.
What are the key properties of butyl (E)-3-phenylprop-2-enoate?
butyl (E)-3-phenylprop-2-enoate 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 butyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 5273465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).