2-acetyl-3-phenylpent-2-enoic acid

C13H14O3 — CID 150438559

IUPAC2-acetyl-3-phenylpent-2-enoic acid
SMILESCCC(=C(C(C)=O)C(=O)O)c1ccccc1
InChIInChI=1S/C13H14O3/c1-3-11(10-7-5-4-6-8-10)12(9(2)14)13(15)16/h4-8H,3H2,1-2H3,(H,15,16)
InChIKeyHLHBVAQTLWKNAW-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.52
Rot. Bonds4

About 2-acetyl-3-phenylpent-2-enoic acid

2-acetyl-3-phenylpent-2-enoic acid (PubChem CID 150438559) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-acetyl-3-phenylpent-2-enoic acid.

Molecular Properties

Compound Name2-acetyl-3-phenylpent-2-enoic acid
PubChem CID150438559
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name2-acetyl-3-phenylpent-2-enoic acid
SMILESCCC(=C(C(C)=O)C(=O)O)c1ccccc1
InChIInChI=1S/C13H14O3/c1-3-11(10-7-5-4-6-8-10)12(9(2)14)13(15)16/h4-8H,3H2,1-2H3,(H,15,16)
InChIKeyHLHBVAQTLWKNAW-UHFFFAOYSA-N
XLogP2.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(Z)-2,3-diphenylpent-2-enoic acid
CID 67236453
(E)-2-methyl-3-phenylpent-2-enamide
CID 66881626
[(Z)-4-methylhex-3-en-3-yl]benzene
CID 142361639
2-nitrosopent-2-en-3-ylbenzene
CID 90886077
chloro 2-methyl-3-phenylpent-2-enoate
CID 174505232
2-(2-bromo-1-phenylethylidene)propanedioic acid
CID 170873772
(E)-2-methyl-3-phenylpent-2-en-1-ol
CID 134126530
acetic acid;4-(1,2-diphenylbut-1-enyl)phenol
CID 71332420
2-(1-phenylheptylidene)propanedioic acid
CID 90121852
ethyl (E)-2-methyl-3-phenylpent-2-enoate
CID 11310524
ethyl (Z)-2-methyl-3-phenylpent-2-enoate
CID 15743107
(Z)-2-chloro-3-phenylpent-2-enamide
CID 22020272

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-phenylpent-2-enoic acid?
The IUPAC name of 2-acetyl-3-phenylpent-2-enoic acid (CID 150438559) is 2-acetyl-3-phenylpent-2-enoic acid.
What is the SMILES notation for 2-acetyl-3-phenylpent-2-enoic acid?
The canonical SMILES for 2-acetyl-3-phenylpent-2-enoic acid is CCC(=C(C(C)=O)C(=O)O)c1ccccc1.
What is the InChIKey of 2-acetyl-3-phenylpent-2-enoic acid?
The InChIKey is HLHBVAQTLWKNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-3-11(10-7-5-4-6-8-10)12(9(2)14)13(15)16/h4-8H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-acetyl-3-phenylpent-2-enoic acid?
2-acetyl-3-phenylpent-2-enoic acid has a molecular weight of 218.25 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-phenylpent-2-enoic acid is sourced from PubChem (CID 150438559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).