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

C12H14O5 — CID 134657390

IUPAC2-hydroxy-2-[3-(hydroxymethyl)-4-(2-oxopropyl)phenyl]acetic acid
SMILESCC(=O)Cc1ccc(C(O)C(=O)O)cc1CO
InChIInChI=1S/C12H14O5/c1-7(14)4-8-2-3-9(5-10(8)6-13)11(15)12(16)17/h2-3,5,11,13,15H,4,6H2,1H3,(H,16,17)
InChIKeyDVLXJXANOHXIAP-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.43
Rot. Bonds5

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

2-hydroxy-2-[3-(hydroxymethyl)-4-(2-oxopropyl)phenyl]acetic acid (PubChem CID 134657390) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-hydroxy-2-[3-(hydroxymethyl)-4-(2-oxopropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[3-(hydroxymethyl)-4-(2-oxopropyl)phenyl]acetic acid
PubChem CID134657390
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2-hydroxy-2-[3-(hydroxymethyl)-4-(2-oxopropyl)phenyl]acetic acid
SMILESCC(=O)Cc1ccc(C(O)C(=O)O)cc1CO
InChIInChI=1S/C12H14O5/c1-7(14)4-8-2-3-9(5-10(8)6-13)11(15)12(16)17/h2-3,5,11,13,15H,4,6H2,1H3,(H,16,17)
InChIKeyDVLXJXANOHXIAP-UHFFFAOYSA-N
XLogP0.43
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3,4-diethylphenyl)-2-hydroxyacetic acid
CID 57059044
2-[3-(1-chloro-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657408
2-hydroxy-2-[3-(2-oxopropyl)-4-(trifluoromethoxy)phenyl]acetic acid
CID 134658013
2-[3-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657364
2-[3-(2-cyanoethyl)-4-ethylphenyl]-2-hydroxyacetic acid
CID 135741022
2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid;2-hydroxyacetic acid
CID 160845823
2-[5-bromo-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135740676
2-[3-(bromomethyl)-4-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135740698
2-hydroxy-2-[3-hydroxy-4-(3-oxopropyl)phenyl]acetic acid
CID 134657277
2-hydroxy-2-[3-hydroxy-4-(methoxymethyl)phenyl]acetic acid
CID 117302661
2-hydroxy-2-[3-(hydroxymethyl)-2-(2-oxopropyl)phenyl]acetic acid
CID 134657368
2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656269

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[3-(hydroxymethyl)-4-(2-oxopropyl)phenyl]acetic acid?
The IUPAC name of 2-hydroxy-2-[3-(hydroxymethyl)-4-(2-oxopropyl)phenyl]acetic acid (CID 134657390) is 2-hydroxy-2-[3-(hydroxymethyl)-4-(2-oxopropyl)phenyl]acetic acid.
What is the SMILES notation for 2-hydroxy-2-[3-(hydroxymethyl)-4-(2-oxopropyl)phenyl]acetic acid?
The canonical SMILES for 2-hydroxy-2-[3-(hydroxymethyl)-4-(2-oxopropyl)phenyl]acetic acid is CC(=O)Cc1ccc(C(O)C(=O)O)cc1CO.
What is the InChIKey of 2-hydroxy-2-[3-(hydroxymethyl)-4-(2-oxopropyl)phenyl]acetic acid?
The InChIKey is DVLXJXANOHXIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-7(14)4-8-2-3-9(5-10(8)6-13)11(15)12(16)17/h2-3,5,11,13,15H,4,6H2,1H3,(H,16,17).
What are the key properties of 2-hydroxy-2-[3-(hydroxymethyl)-4-(2-oxopropyl)phenyl]acetic acid?
2-hydroxy-2-[3-(hydroxymethyl)-4-(2-oxopropyl)phenyl]acetic acid has a molecular weight of 238.24 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[3-(hydroxymethyl)-4-(2-oxopropyl)phenyl]acetic acid is sourced from PubChem (CID 134657390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).