2-[3-(hydroxymethyl)-2-methoxyphenyl]-2-oxoacetic acid

C10H10O5 — CID 117299870

IUPAC2-[3-(hydroxymethyl)-2-methoxyphenyl]-2-oxoacetic acid
SMILESCOc1c(CO)cccc1C(=O)C(=O)O
InChIInChI=1S/C10H10O5/c1-15-9-6(5-11)3-2-4-7(9)8(12)10(13)14/h2-4,11H,5H2,1H3,(H,13,14)
InChIKeyKCHVBPPQQZOBKM-UHFFFAOYSA-N
MW210.18 g/mol
LogP0.45
Rot. Bonds4

About 2-[3-(hydroxymethyl)-2-methoxyphenyl]-2-oxoacetic acid

2-[3-(hydroxymethyl)-2-methoxyphenyl]-2-oxoacetic acid (PubChem CID 117299870) has the molecular formula C10H10O5 and a molecular weight of 210.18 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-2-methoxyphenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-2-methoxyphenyl]-2-oxoacetic acid
PubChem CID117299870
Molecular FormulaC10H10O5
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Name2-[3-(hydroxymethyl)-2-methoxyphenyl]-2-oxoacetic acid
SMILESCOc1c(CO)cccc1C(=O)C(=O)O
InChIInChI=1S/C10H10O5/c1-15-9-6(5-11)3-2-4-7(9)8(12)10(13)14/h2-4,11H,5H2,1H3,(H,13,14)
InChIKeyKCHVBPPQQZOBKM-UHFFFAOYSA-N
XLogP0.45
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-acetyl-2-methoxyphenyl)acetic acid
CID 175626652
2-(2-acetyloxy-3-ethylphenyl)-2-oxoacetic acid
CID 73011832
4-(hydroxymethyl)-2,3-dimethoxybenzoic acid
CID 90442234
3-(aminomethyl)-2-methoxybenzoic acid;hydrochloride
CID 140688179
(3-chloro-2-methoxyphenyl)methanol
CID 54184130
1-[3-(fluoromethyl)-2-methoxyphenyl]ethanone
CID 84658415
methyl 2-ethoxy-3-(hydroxymethyl)benzoate
CID 118269212
2-(2-ethylphenyl)-2-oxoacetic acid;hydrate
CID 174608087
2-oxo-2-phenanthren-1-ylacetic acid
CID 87124350
2-methoxy-3-pentylbenzoic acid
CID 67238338
2-(2-ethyl-3-methoxyphenyl)-2-oxoacetic acid
CID 67245601
methyl 3-(chloromethyl)-2-methoxybenzoate
CID 22615935

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-2-methoxyphenyl]-2-oxoacetic acid?
The IUPAC name of 2-[3-(hydroxymethyl)-2-methoxyphenyl]-2-oxoacetic acid (CID 117299870) is 2-[3-(hydroxymethyl)-2-methoxyphenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-(hydroxymethyl)-2-methoxyphenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-(hydroxymethyl)-2-methoxyphenyl]-2-oxoacetic acid is COc1c(CO)cccc1C(=O)C(=O)O.
What is the InChIKey of 2-[3-(hydroxymethyl)-2-methoxyphenyl]-2-oxoacetic acid?
The InChIKey is KCHVBPPQQZOBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5/c1-15-9-6(5-11)3-2-4-7(9)8(12)10(13)14/h2-4,11H,5H2,1H3,(H,13,14).
What are the key properties of 2-[3-(hydroxymethyl)-2-methoxyphenyl]-2-oxoacetic acid?
2-[3-(hydroxymethyl)-2-methoxyphenyl]-2-oxoacetic acid has a molecular weight of 210.18 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-2-methoxyphenyl]-2-oxoacetic acid is sourced from PubChem (CID 117299870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).