3-[2-[carboxy(hydroxy)methyl]-3-methylphenyl]propanoic acid

C12H14O5 — CID 118836363

IUPAC3-[2-[carboxy(hydroxy)methyl]-3-methylphenyl]propanoic acid
SMILESCc1cccc(CCC(=O)O)c1C(O)C(=O)O
InChIInChI=1S/C12H14O5/c1-7-3-2-4-8(5-6-9(13)14)10(7)11(15)12(16)17/h2-4,11,15H,5-6H2,1H3,(H,13,14)(H,16,17)
InChIKeyZFHHUUIBVZFLFE-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.13
Rot. Bonds5

About 3-[2-[carboxy(hydroxy)methyl]-3-methylphenyl]propanoic acid

3-[2-[carboxy(hydroxy)methyl]-3-methylphenyl]propanoic acid (PubChem CID 118836363) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-[2-[carboxy(hydroxy)methyl]-3-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[carboxy(hydroxy)methyl]-3-methylphenyl]propanoic acid
PubChem CID118836363
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name3-[2-[carboxy(hydroxy)methyl]-3-methylphenyl]propanoic acid
SMILESCc1cccc(CCC(=O)O)c1C(O)C(=O)O
InChIInChI=1S/C12H14O5/c1-7-3-2-4-8(5-6-9(13)14)10(7)11(15)12(16)17/h2-4,11,15H,5-6H2,1H3,(H,13,14)(H,16,17)
InChIKeyZFHHUUIBVZFLFE-UHFFFAOYSA-N
XLogP1.13
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(bromomethyl)-3-[carboxy(hydroxy)methyl]phenyl]propanoic acid
CID 134656190
2-[2-(bromomethyl)-6-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118804403
2-hydroxy-2-[2-hydroxy-6-(3-methoxy-3-oxopropyl)phenyl]acetic acid
CID 135740859
2-[2-(3-ethoxy-3-oxopropyl)-6-fluorophenyl]-2-hydroxyacetic acid
CID 118847911
3-(2-ethyl-6-methylphenyl)propanoic acid
CID 82158159
2-[2-(bromomethyl)-6-(3-bromopropyl)phenyl]-2-hydroxyacetic acid
CID 134656280
3-[3-[carboxy(hydroxy)methyl]-2-cyanophenyl]propanoic acid
CID 135740726
2-[2-(3-bromopropyl)-6-(chloromethyl)phenyl]-2-hydroxyacetic acid
CID 118814104
2-[2-(2-carboxyethyl)phenyl]propanoic acid
CID 18790695
4-(2-fluoro-3-methylphenyl)butanoic acid
CID 83698983
2-(2-fluoro-3,6-dimethylphenyl)-2-hydroxyacetic acid
CID 130967567
2-[2-(3-bromopropyl)-6-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118802729

Frequently Asked Questions

What is the IUPAC name of 3-[2-[carboxy(hydroxy)methyl]-3-methylphenyl]propanoic acid?
The IUPAC name of 3-[2-[carboxy(hydroxy)methyl]-3-methylphenyl]propanoic acid (CID 118836363) is 3-[2-[carboxy(hydroxy)methyl]-3-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[2-[carboxy(hydroxy)methyl]-3-methylphenyl]propanoic acid?
The canonical SMILES for 3-[2-[carboxy(hydroxy)methyl]-3-methylphenyl]propanoic acid is Cc1cccc(CCC(=O)O)c1C(O)C(=O)O.
What is the InChIKey of 3-[2-[carboxy(hydroxy)methyl]-3-methylphenyl]propanoic acid?
The InChIKey is ZFHHUUIBVZFLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-7-3-2-4-8(5-6-9(13)14)10(7)11(15)12(16)17/h2-4,11,15H,5-6H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 3-[2-[carboxy(hydroxy)methyl]-3-methylphenyl]propanoic acid?
3-[2-[carboxy(hydroxy)methyl]-3-methylphenyl]propanoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[carboxy(hydroxy)methyl]-3-methylphenyl]propanoic acid is sourced from PubChem (CID 118836363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).