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

C12H14O4 — CID 134657702

IUPAC2-hydroxy-2-[3-methyl-2-(3-oxopropyl)phenyl]acetic acid
SMILESCc1cccc(C(O)C(=O)O)c1CCC=O
InChIInChI=1S/C12H14O4/c1-8-4-2-5-10(11(14)12(15)16)9(8)6-3-7-13/h2,4-5,7,11,14H,3,6H2,1H3,(H,15,16)
InChIKeyOKMIYBQOZWXTLV-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.24
Rot. Bonds5

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

2-hydroxy-2-[3-methyl-2-(3-oxopropyl)phenyl]acetic acid (PubChem CID 134657702) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-hydroxy-2-[3-methyl-2-(3-oxopropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[3-methyl-2-(3-oxopropyl)phenyl]acetic acid
PubChem CID134657702
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-hydroxy-2-[3-methyl-2-(3-oxopropyl)phenyl]acetic acid
SMILESCc1cccc(C(O)C(=O)O)c1CCC=O
InChIInChI=1S/C12H14O4/c1-8-4-2-5-10(11(14)12(15)16)9(8)6-3-7-13/h2,4-5,7,11,14H,3,6H2,1H3,(H,15,16)
InChIKeyOKMIYBQOZWXTLV-UHFFFAOYSA-N
XLogP1.24
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 ≤ 51.24
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

3-(2,6-dimethylphenyl)propanal
CID 73014071
2-hydroxy-2-[2-(3-oxopropyl)phenyl]acetic acid
CID 118852502
2-[2-(3-chloropropyl)-3-formylphenyl]-2-hydroxyacetic acid
CID 118808534
2-[2-ethoxycarbonyl-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134644881
2-[2-ethoxy-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656868
2-[2-(3-chloropropyl)-3-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 118825421
2-[2-(3-chloropropyl)-3-iodophenyl]-2-hydroxyacetic acid
CID 134657421
1-chloropentane;2-hydroxy-2-(2-methylphenyl)acetic acid
CID 174551173
2-hydroxy-2-[2-methylsulfanyl-4-(3-oxopropyl)phenyl]acetic acid
CID 118826343
2-[2-(2-bromopropanoyl)-3-methylphenyl]-2-hydroxyacetic acid
CID 134657711
2-hydroxy-2-[3-(hydroxymethyl)-2-(2-oxopropyl)phenyl]acetic acid
CID 134657368
3-[2-amino-6-[carboxy(hydroxy)methyl]phenyl]propanoic acid
CID 134658028

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[3-methyl-2-(3-oxopropyl)phenyl]acetic acid?
The IUPAC name of 2-hydroxy-2-[3-methyl-2-(3-oxopropyl)phenyl]acetic acid (CID 134657702) is 2-hydroxy-2-[3-methyl-2-(3-oxopropyl)phenyl]acetic acid.
What is the SMILES notation for 2-hydroxy-2-[3-methyl-2-(3-oxopropyl)phenyl]acetic acid?
The canonical SMILES for 2-hydroxy-2-[3-methyl-2-(3-oxopropyl)phenyl]acetic acid is Cc1cccc(C(O)C(=O)O)c1CCC=O.
What is the InChIKey of 2-hydroxy-2-[3-methyl-2-(3-oxopropyl)phenyl]acetic acid?
The InChIKey is OKMIYBQOZWXTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-8-4-2-5-10(11(14)12(15)16)9(8)6-3-7-13/h2,4-5,7,11,14H,3,6H2,1H3,(H,15,16).
What are the key properties of 2-hydroxy-2-[3-methyl-2-(3-oxopropyl)phenyl]acetic acid?
2-hydroxy-2-[3-methyl-2-(3-oxopropyl)phenyl]acetic acid has a molecular weight of 222.24 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[3-methyl-2-(3-oxopropyl)phenyl]acetic acid is sourced from PubChem (CID 134657702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).