3-[3-[(E)-2-carboxyethenyl]-4-methylphenyl]propanoic acid

C13H14O4 — CID 134628608

IUPAC3-[3-[(E)-2-carboxyethenyl]-4-methylphenyl]propanoic acid
SMILESCc1ccc(CCC(=O)O)cc1/C=C/C(=O)O
InChIInChI=1S/C13H14O4/c1-9-2-3-10(4-6-12(14)15)8-11(9)5-7-13(16)17/h2-3,5,7-8H,4,6H2,1H3,(H,14,15)(H,16,17)/b7-5+
InChIKeyXJPCOCIRJMKZAO-FNORWQNLSA-N
MW234.25 g/mol
LogP2.11
Rot. Bonds5

About 3-[3-[(E)-2-carboxyethenyl]-4-methylphenyl]propanoic acid

3-[3-[(E)-2-carboxyethenyl]-4-methylphenyl]propanoic acid (PubChem CID 134628608) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-[3-[(E)-2-carboxyethenyl]-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(E)-2-carboxyethenyl]-4-methylphenyl]propanoic acid
PubChem CID134628608
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name3-[3-[(E)-2-carboxyethenyl]-4-methylphenyl]propanoic acid
SMILESCc1ccc(CCC(=O)O)cc1/C=C/C(=O)O
InChIInChI=1S/C13H14O4/c1-9-2-3-10(4-6-12(14)15)8-11(9)5-7-13(16)17/h2-3,5,7-8H,4,6H2,1H3,(H,14,15)(H,16,17)/b7-5+
InChIKeyXJPCOCIRJMKZAO-FNORWQNLSA-N
XLogP2.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(3-methoxy-3-oxopropyl)-2-methylphenyl]prop-2-enoic acid
CID 134628684
3-[3-[(E)-2-carboxyethenyl]-4-ethoxycarbonylphenyl]propanoic acid
CID 134642391
3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid
CID 117062155
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
3-(3-amino-4-methylphenyl)propanoic acid
CID 46948732
(E)-3-[2-bromo-5-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 118994479
(E)-3-[2-bromo-5-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 119015591
3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
CID 70212366
3-(3-methyl-2,1-benzoxazol-5-yl)propanoic acid
CID 105457077
3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid
CID 159639456
3-phenylpropanoic acid;(E)-3-phenylprop-2-enoic acid
CID 175391892
3-(2,5-diethylphenyl)prop-2-enoic acid
CID 73455983

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-2-carboxyethenyl]-4-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-[(E)-2-carboxyethenyl]-4-methylphenyl]propanoic acid (CID 134628608) is 3-[3-[(E)-2-carboxyethenyl]-4-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(E)-2-carboxyethenyl]-4-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[(E)-2-carboxyethenyl]-4-methylphenyl]propanoic acid is Cc1ccc(CCC(=O)O)cc1/C=C/C(=O)O.
What is the InChIKey of 3-[3-[(E)-2-carboxyethenyl]-4-methylphenyl]propanoic acid?
The InChIKey is XJPCOCIRJMKZAO-FNORWQNLSA-N. The full InChI is InChI=1S/C13H14O4/c1-9-2-3-10(4-6-12(14)15)8-11(9)5-7-13(16)17/h2-3,5,7-8H,4,6H2,1H3,(H,14,15)(H,16,17)/b7-5+.
What are the key properties of 3-[3-[(E)-2-carboxyethenyl]-4-methylphenyl]propanoic acid?
3-[3-[(E)-2-carboxyethenyl]-4-methylphenyl]propanoic acid has a molecular weight of 234.25 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-2-carboxyethenyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 134628608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).