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

C12H14O5 — CID 134657368

IUPAC2-hydroxy-2-[3-(hydroxymethyl)-2-(2-oxopropyl)phenyl]acetic acid
SMILESCC(=O)Cc1c(CO)cccc1C(O)C(=O)O
InChIInChI=1S/C12H14O5/c1-7(14)5-10-8(6-13)3-2-4-9(10)11(15)12(16)17/h2-4,11,13,15H,5-6H2,1H3,(H,16,17)
InChIKeyWYUROEMBBXBPJB-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.43
Rot. Bonds5

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

2-hydroxy-2-[3-(hydroxymethyl)-2-(2-oxopropyl)phenyl]acetic acid (PubChem CID 134657368) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-hydroxy-2-[3-(hydroxymethyl)-2-(2-oxopropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[3-(hydroxymethyl)-2-(2-oxopropyl)phenyl]acetic acid
PubChem CID134657368
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2-hydroxy-2-[3-(hydroxymethyl)-2-(2-oxopropyl)phenyl]acetic acid
SMILESCC(=O)Cc1c(CO)cccc1C(O)C(=O)O
InChIInChI=1S/C12H14O5/c1-7(14)5-10-8(6-13)3-2-4-9(10)11(15)12(16)17/h2-4,11,13,15H,5-6H2,1H3,(H,16,17)
InChIKeyWYUROEMBBXBPJB-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

2-[3-(bromomethyl)-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135741065
2-[2-(3-bromo-2-oxopropyl)-3-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 135740885
2-[2-amino-3-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118995862
2-[2-(3-chloro-2-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid
CID 134657065
2-[3-(chloromethyl)-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135740724
1-[2-(hydroxymethyl)-6-propylphenyl]propan-2-one
CID 70506977
2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657324
2-[3-(2-bromopropanoyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657344
2-[3-ethyl-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656954
3-[2-(bromomethyl)-3-[carboxy(hydroxy)methyl]phenyl]propanoic acid
CID 134656190
2-hydroxy-2-[3-(hydroxymethyl)-4-(2-oxopropyl)phenyl]acetic acid
CID 134657390
2-hydroxy-2-[2-(3-oxopropyl)phenyl]acetic acid
CID 118852502

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[3-(hydroxymethyl)-2-(2-oxopropyl)phenyl]acetic acid?
The IUPAC name of 2-hydroxy-2-[3-(hydroxymethyl)-2-(2-oxopropyl)phenyl]acetic acid (CID 134657368) is 2-hydroxy-2-[3-(hydroxymethyl)-2-(2-oxopropyl)phenyl]acetic acid.
What is the SMILES notation for 2-hydroxy-2-[3-(hydroxymethyl)-2-(2-oxopropyl)phenyl]acetic acid?
The canonical SMILES for 2-hydroxy-2-[3-(hydroxymethyl)-2-(2-oxopropyl)phenyl]acetic acid is CC(=O)Cc1c(CO)cccc1C(O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[3-(hydroxymethyl)-2-(2-oxopropyl)phenyl]acetic acid?
The InChIKey is WYUROEMBBXBPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-7(14)5-10-8(6-13)3-2-4-9(10)11(15)12(16)17/h2-4,11,13,15H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-hydroxy-2-[3-(hydroxymethyl)-2-(2-oxopropyl)phenyl]acetic acid?
2-hydroxy-2-[3-(hydroxymethyl)-2-(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)-2-(2-oxopropyl)phenyl]acetic acid is sourced from PubChem (CID 134657368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).