ethyl 2-ethenylidene-3-hydroxy-5-phenylpentanoate

C15H18O3 — CID 142707061

IUPACethyl 2-ethenylidene-3-hydroxy-5-phenylpentanoate
SMILESC=C=C(C(=O)OCC)C(O)CCc1ccccc1
InChIInChI=1S/C15H18O3/c1-3-13(15(17)18-4-2)14(16)11-10-12-8-6-5-7-9-12/h5-9,14,16H,1,4,10-11H2,2H3
InChIKeyZHATYOUKAKWMMM-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.25
Rot. Bonds6

About ethyl 2-ethenylidene-3-hydroxy-5-phenylpentanoate

ethyl 2-ethenylidene-3-hydroxy-5-phenylpentanoate (PubChem CID 142707061) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl 2-ethenylidene-3-hydroxy-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl 2-ethenylidene-3-hydroxy-5-phenylpentanoate
PubChem CID142707061
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Nameethyl 2-ethenylidene-3-hydroxy-5-phenylpentanoate
SMILESC=C=C(C(=O)OCC)C(O)CCc1ccccc1
InChIInChI=1S/C15H18O3/c1-3-13(15(17)18-4-2)14(16)11-10-12-8-6-5-7-9-12/h5-9,14,16H,1,4,10-11H2,2H3
InChIKeyZHATYOUKAKWMMM-UHFFFAOYSA-N
XLogP2.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.25
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 2-ethenylidene-3-hydroxy-5-phenylpentanoate?
The IUPAC name of ethyl 2-ethenylidene-3-hydroxy-5-phenylpentanoate (CID 142707061) is ethyl 2-ethenylidene-3-hydroxy-5-phenylpentanoate.
What is the SMILES notation for ethyl 2-ethenylidene-3-hydroxy-5-phenylpentanoate?
The canonical SMILES for ethyl 2-ethenylidene-3-hydroxy-5-phenylpentanoate is C=C=C(C(=O)OCC)C(O)CCc1ccccc1.
What is the InChIKey of ethyl 2-ethenylidene-3-hydroxy-5-phenylpentanoate?
The InChIKey is ZHATYOUKAKWMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-3-13(15(17)18-4-2)14(16)11-10-12-8-6-5-7-9-12/h5-9,14,16H,1,4,10-11H2,2H3.
What are the key properties of ethyl 2-ethenylidene-3-hydroxy-5-phenylpentanoate?
ethyl 2-ethenylidene-3-hydroxy-5-phenylpentanoate has a molecular weight of 246.31 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethenylidene-3-hydroxy-5-phenylpentanoate is sourced from PubChem (CID 142707061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).