3-[3-(3-oxobut-1-enyl)phenyl]propanoic acid

C13H14O3 — CID 175573887

IUPAC3-[3-(3-oxobut-1-enyl)phenyl]propanoic acid
SMILESCC(=O)C=Cc1cccc(CCC(=O)O)c1
InChIInChI=1S/C13H14O3/c1-10(14)5-6-11-3-2-4-12(9-11)7-8-13(15)16/h2-6,9H,7-8H2,1H3,(H,15,16)
InChIKeySSIAIIDMCLAHDQ-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.31
Rot. Bonds5

About 3-[3-(3-oxobut-1-enyl)phenyl]propanoic acid

3-[3-(3-oxobut-1-enyl)phenyl]propanoic acid (PubChem CID 175573887) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3-[3-(3-oxobut-1-enyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-oxobut-1-enyl)phenyl]propanoic acid
PubChem CID175573887
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name3-[3-(3-oxobut-1-enyl)phenyl]propanoic acid
SMILESCC(=O)C=Cc1cccc(CCC(=O)O)c1
InChIInChI=1S/C13H14O3/c1-10(14)5-6-11-3-2-4-12(9-11)7-8-13(15)16/h2-6,9H,7-8H2,1H3,(H,15,16)
InChIKeySSIAIIDMCLAHDQ-UHFFFAOYSA-N
XLogP2.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-hydroxyprop-1-enyl)phenyl]propanoic acid
CID 169453778
4-(3-ethylphenyl)but-3-en-2-one
CID 174630959
3-phenylpropanoic acid;(E)-3-phenylprop-2-enoic acid
CID 175391892
(E)-4-[3-[2-tri(propan-2-yl)silyloxyethyl]phenyl]but-3-en-2-one
CID 89308255
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
3-(3-oxobutyl)benzaldehyde
CID 11137650
(Z)-4-(3-hydroxyphenyl)but-3-en-2-one
CID 97304849
methyl 3-(3-propylphenyl)prop-2-enoate
CID 139892628
(E)-1,5-bis(3-fluorophenyl)pent-1-en-3-one
CID 102288394
(E)-1,5-bis(3-chlorophenyl)pent-1-en-3-one
CID 56957405
3-[3-[acetyl(methyl)amino]phenyl]propanoic acid
CID 28760016
3-(3-hydroxyphenyl)propanoic acid;3-phenylpropanoic acid
CID 175603484

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-oxobut-1-enyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-(3-oxobut-1-enyl)phenyl]propanoic acid (CID 175573887) is 3-[3-(3-oxobut-1-enyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(3-oxobut-1-enyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(3-oxobut-1-enyl)phenyl]propanoic acid is CC(=O)C=Cc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-(3-oxobut-1-enyl)phenyl]propanoic acid?
The InChIKey is SSIAIIDMCLAHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-10(14)5-6-11-3-2-4-12(9-11)7-8-13(15)16/h2-6,9H,7-8H2,1H3,(H,15,16).
What are the key properties of 3-[3-(3-oxobut-1-enyl)phenyl]propanoic acid?
3-[3-(3-oxobut-1-enyl)phenyl]propanoic acid has a molecular weight of 218.25 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-oxobut-1-enyl)phenyl]propanoic acid is sourced from PubChem (CID 175573887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).