3-(2-formylphenyl)-2-methylprop-2-enoic acid

C11H10O3 — CID 54486948

IUPAC3-(2-formylphenyl)-2-methylprop-2-enoic acid
SMILESCC(=Cc1ccccc1C=O)C(=O)O
InChIInChI=1S/C11H10O3/c1-8(11(13)14)6-9-4-2-3-5-10(9)7-12/h2-7H,1H3,(H,13,14)
InChIKeyXSZITGOTQLBJTD-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.99
Rot. Bonds3

About 3-(2-formylphenyl)-2-methylprop-2-enoic acid

3-(2-formylphenyl)-2-methylprop-2-enoic acid (PubChem CID 54486948) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is 3-(2-formylphenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-(2-formylphenyl)-2-methylprop-2-enoic acid
PubChem CID54486948
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name3-(2-formylphenyl)-2-methylprop-2-enoic acid
SMILESCC(=Cc1ccccc1C=O)C(=O)O
InChIInChI=1S/C11H10O3/c1-8(11(13)14)6-9-4-2-3-5-10(9)7-12/h2-7H,1H3,(H,13,14)
InChIKeyXSZITGOTQLBJTD-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
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-(2-formyl-6-hydroxyphenyl)-2-methylprop-2-enoic acid
CID 88526652
(E)-3-(2-ethylphenyl)-2-methylprop-2-enoic acid
CID 19101070
[2-[(E)-2-carboxyprop-1-enyl]phenyl]-methylazanium;ethane
CID 156805282
3-[2-(methoxymethyl)phenyl]-2-methylprop-2-enoic acid
CID 79725443
(E)-3-(2-tert-butylsulfanylphenyl)-2-methylprop-2-enoic acid
CID 170872977
(E)-3-anthracen-1-yl-2-methylprop-2-enoic acid
CID 22062621
2-methyl-3-(2-prop-2-enylphenyl)prop-2-enoic acid
CID 67283763
2-methyl-3-[2-(methylsulfamoyl)phenyl]prop-2-enoic acid
CID 66674641
(E)-3-[3,4-bis[(E)-2-carboxyprop-1-enyl]phenyl]-2-methylprop-2-enoic acid
CID 23193063
3-(2-carboxyprop-1-enyl)phthalic acid
CID 66924424
(E)-3-(3-ethenyl-2-hydroxyphenyl)-2-methylprop-2-enoic acid
CID 139788872
(E)-3-(2-cyclohexylphenyl)-2-methylprop-2-enoic acid
CID 66903010

Frequently Asked Questions

What is the IUPAC name of 3-(2-formylphenyl)-2-methylprop-2-enoic acid?
The IUPAC name of 3-(2-formylphenyl)-2-methylprop-2-enoic acid (CID 54486948) is 3-(2-formylphenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-(2-formylphenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for 3-(2-formylphenyl)-2-methylprop-2-enoic acid is CC(=Cc1ccccc1C=O)C(=O)O.
What is the InChIKey of 3-(2-formylphenyl)-2-methylprop-2-enoic acid?
The InChIKey is XSZITGOTQLBJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c1-8(11(13)14)6-9-4-2-3-5-10(9)7-12/h2-7H,1H3,(H,13,14).
What are the key properties of 3-(2-formylphenyl)-2-methylprop-2-enoic acid?
3-(2-formylphenyl)-2-methylprop-2-enoic acid has a molecular weight of 190.20 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-formylphenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 54486948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).