ethyl 3-phenylprop-2-enoate

C11H12O2 — CID 7649

IUPACethyl 3-phenylprop-2-enoate
SMILESCCOC(=O)C=Cc1ccccc1
InChIInChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyKBEBGUQPQBELIU-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.26
Rot. Bonds3

About ethyl 3-phenylprop-2-enoate

ethyl 3-phenylprop-2-enoate (PubChem CID 7649) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is ethyl 3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-phenylprop-2-enoate
PubChem CID7649
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Nameethyl 3-phenylprop-2-enoate
SMILESCCOC(=O)C=Cc1ccccc1
InChIInChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyKBEBGUQPQBELIU-UHFFFAOYSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenylprop-2-enoate?
The IUPAC name of ethyl 3-phenylprop-2-enoate (CID 7649) is ethyl 3-phenylprop-2-enoate.
What is the SMILES notation for ethyl 3-phenylprop-2-enoate?
The canonical SMILES for ethyl 3-phenylprop-2-enoate is CCOC(=O)C=Cc1ccccc1.
What is the InChIKey of ethyl 3-phenylprop-2-enoate?
The InChIKey is KBEBGUQPQBELIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3.
What are the key properties of ethyl 3-phenylprop-2-enoate?
ethyl 3-phenylprop-2-enoate has a molecular weight of 176.21 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenylprop-2-enoate is sourced from PubChem (CID 7649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).