ethyl 5-hydroxy-5-phenylpenta-2,3-dienoate

C13H14O3 — CID 102192904

IUPACethyl 5-hydroxy-5-phenylpenta-2,3-dienoate
SMILESCCOC(=O)C=C=CC(O)c1ccccc1
InChIInChI=1S/C13H14O3/c1-2-16-13(15)10-6-9-12(14)11-7-4-3-5-8-11/h3-5,7-10,12,14H,2H2,1H3
InChIKeyZUURACDGWTZTOH-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.99
Rot. Bonds4

About ethyl 5-hydroxy-5-phenylpenta-2,3-dienoate

ethyl 5-hydroxy-5-phenylpenta-2,3-dienoate (PubChem CID 102192904) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is ethyl 5-hydroxy-5-phenylpenta-2,3-dienoate.

Molecular Properties

Compound Nameethyl 5-hydroxy-5-phenylpenta-2,3-dienoate
PubChem CID102192904
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Nameethyl 5-hydroxy-5-phenylpenta-2,3-dienoate
SMILESCCOC(=O)C=C=CC(O)c1ccccc1
InChIInChI=1S/C13H14O3/c1-2-16-13(15)10-6-9-12(14)11-7-4-3-5-8-11/h3-5,7-10,12,14H,2H2,1H3
InChIKeyZUURACDGWTZTOH-UHFFFAOYSA-N
XLogP1.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-hydroxy-5-phenylpenta-2,3-dienoate?
The IUPAC name of ethyl 5-hydroxy-5-phenylpenta-2,3-dienoate (CID 102192904) is ethyl 5-hydroxy-5-phenylpenta-2,3-dienoate.
What is the SMILES notation for ethyl 5-hydroxy-5-phenylpenta-2,3-dienoate?
The canonical SMILES for ethyl 5-hydroxy-5-phenylpenta-2,3-dienoate is CCOC(=O)C=C=CC(O)c1ccccc1.
What is the InChIKey of ethyl 5-hydroxy-5-phenylpenta-2,3-dienoate?
The InChIKey is ZUURACDGWTZTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-2-16-13(15)10-6-9-12(14)11-7-4-3-5-8-11/h3-5,7-10,12,14H,2H2,1H3.
What are the key properties of ethyl 5-hydroxy-5-phenylpenta-2,3-dienoate?
ethyl 5-hydroxy-5-phenylpenta-2,3-dienoate has a molecular weight of 218.25 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-5-phenylpenta-2,3-dienoate is sourced from PubChem (CID 102192904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).