2-[2-hydroxy-4-(2-methyl-3-oxopropyl)phenyl]acetic acid

C12H14O4 — CID 91884332

IUPAC2-[2-hydroxy-4-(2-methyl-3-oxopropyl)phenyl]acetic acid
SMILESCC(C=O)Cc1ccc(CC(=O)O)c(O)c1
InChIInChI=1S/C12H14O4/c1-8(7-13)4-9-2-3-10(6-12(15)16)11(14)5-9/h2-3,5,7-8,14H,4,6H2,1H3,(H,15,16)
InChIKeyKANJBOJFGQKFSZ-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.40
Rot. Bonds5

About 2-[2-hydroxy-4-(2-methyl-3-oxopropyl)phenyl]acetic acid

2-[2-hydroxy-4-(2-methyl-3-oxopropyl)phenyl]acetic acid (PubChem CID 91884332) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-[2-hydroxy-4-(2-methyl-3-oxopropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-hydroxy-4-(2-methyl-3-oxopropyl)phenyl]acetic acid
PubChem CID91884332
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-[2-hydroxy-4-(2-methyl-3-oxopropyl)phenyl]acetic acid
SMILESCC(C=O)Cc1ccc(CC(=O)O)c(O)c1
InChIInChI=1S/C12H14O4/c1-8(7-13)4-9-2-3-10(6-12(15)16)11(14)5-9/h2-3,5,7-8,14H,4,6H2,1H3,(H,15,16)
InChIKeyKANJBOJFGQKFSZ-UHFFFAOYSA-N
XLogP1.40
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-fluoro-5-(2-methyl-3-oxopropyl)phenyl]acetic acid
CID 91884238
3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanal
CID 83830640
2-[5-bromo-2-(2-methyl-3-oxopropyl)phenyl]acetic acid
CID 91884165
3-(3,4-dimethylphenyl)-2-methylpropanal
CID 64665590
3-fluoro-4-(2-methyl-3-oxopropyl)benzoic acid
CID 91884220
3-(3-butoxy-4-hydroxyphenyl)-2-methylpropanal
CID 121290461
4-[(2S)-2-methyl-3-oxopropyl]benzamide
CID 143055288
2-methyl-3-[4-[[4-(2-methylpropanoyl)phenyl]methyl]phenyl]propanal
CID 175102071
(2S)-2-methyl-3-(4-methylphenyl)propanal
CID 12936019
3-[4-(dihydroxymethyl)phenyl]-2-methylpropanal
CID 57470357
(2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal
CID 167484075
3-(4-bromo-3-methylphenyl)-2-methylpropanal
CID 91884262

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-4-(2-methyl-3-oxopropyl)phenyl]acetic acid?
The IUPAC name of 2-[2-hydroxy-4-(2-methyl-3-oxopropyl)phenyl]acetic acid (CID 91884332) is 2-[2-hydroxy-4-(2-methyl-3-oxopropyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-hydroxy-4-(2-methyl-3-oxopropyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-hydroxy-4-(2-methyl-3-oxopropyl)phenyl]acetic acid is CC(C=O)Cc1ccc(CC(=O)O)c(O)c1.
What is the InChIKey of 2-[2-hydroxy-4-(2-methyl-3-oxopropyl)phenyl]acetic acid?
The InChIKey is KANJBOJFGQKFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-8(7-13)4-9-2-3-10(6-12(15)16)11(14)5-9/h2-3,5,7-8,14H,4,6H2,1H3,(H,15,16).
What are the key properties of 2-[2-hydroxy-4-(2-methyl-3-oxopropyl)phenyl]acetic acid?
2-[2-hydroxy-4-(2-methyl-3-oxopropyl)phenyl]acetic acid has a molecular weight of 222.24 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-4-(2-methyl-3-oxopropyl)phenyl]acetic acid is sourced from PubChem (CID 91884332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).