3-(2-formyl-5-methylphenyl)prop-2-enoic acid

C11H10O3 — CID 169460428

IUPAC3-(2-formyl-5-methylphenyl)prop-2-enoic acid
SMILESCc1ccc(C=O)c(C=CC(=O)O)c1
InChIInChI=1S/C11H10O3/c1-8-2-3-10(7-12)9(6-8)4-5-11(13)14/h2-7H,1H3,(H,13,14)
InChIKeyDAFWELLSLWFMCD-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.91
Rot. Bonds3

About 3-(2-formyl-5-methylphenyl)prop-2-enoic acid

3-(2-formyl-5-methylphenyl)prop-2-enoic acid (PubChem CID 169460428) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is 3-(2-formyl-5-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-formyl-5-methylphenyl)prop-2-enoic acid
PubChem CID169460428
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name3-(2-formyl-5-methylphenyl)prop-2-enoic acid
SMILESCc1ccc(C=O)c(C=CC(=O)O)c1
InChIInChI=1S/C11H10O3/c1-8-2-3-10(7-12)9(6-8)4-5-11(13)14/h2-7H,1H3,(H,13,14)
InChIKeyDAFWELLSLWFMCD-UHFFFAOYSA-N
XLogP1.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460406
3-(5-methyl-2-sulfanylphenyl)prop-2-enoic acid
CID 73178070
(E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid
CID 21495548
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699
3-(4-methyl-2-phenylphenyl)prop-2-enoic acid
CID 151863376
3-(2-cyano-4-methylphenyl)prop-2-enoic acid
CID 67162304
3-(4-formyl-2-methylphenyl)prop-2-enoic acid
CID 169460435
(E)-3-(4-methyl-2-propanoylphenyl)prop-2-enoic acid
CID 134615397
3-(4-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460407
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
3-(4,6-dimethylquinolin-2-yl)prop-2-enoic acid
CID 68678717
3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473

Frequently Asked Questions

What is the IUPAC name of 3-(2-formyl-5-methylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(2-formyl-5-methylphenyl)prop-2-enoic acid (CID 169460428) is 3-(2-formyl-5-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-formyl-5-methylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-formyl-5-methylphenyl)prop-2-enoic acid is Cc1ccc(C=O)c(C=CC(=O)O)c1.
What is the InChIKey of 3-(2-formyl-5-methylphenyl)prop-2-enoic acid?
The InChIKey is DAFWELLSLWFMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c1-8-2-3-10(7-12)9(6-8)4-5-11(13)14/h2-7H,1H3,(H,13,14).
What are the key properties of 3-(2-formyl-5-methylphenyl)prop-2-enoic acid?
3-(2-formyl-5-methylphenyl)prop-2-enoic acid has a molecular weight of 190.20 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-formyl-5-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 169460428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).