2-[hydroxy(methoxy)methyl]benzoic acid

C9H10O4 — CID 90208008

IUPAC2-[hydroxy(methoxy)methyl]benzoic acid
SMILESCOC(O)c1ccccc1C(=O)O
InChIInChI=1S/C9H10O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5,9,12H,1H3,(H,10,11)
InChIKeyWGCNMCKDMNBPPI-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.02
Rot. Bonds3

About 2-[hydroxy(methoxy)methyl]benzoic acid

2-[hydroxy(methoxy)methyl]benzoic acid (PubChem CID 90208008) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 2-[hydroxy(methoxy)methyl]benzoic acid.

Molecular Properties

Compound Name2-[hydroxy(methoxy)methyl]benzoic acid
PubChem CID90208008
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name2-[hydroxy(methoxy)methyl]benzoic acid
SMILESCOC(O)c1ccccc1C(=O)O
InChIInChI=1S/C9H10O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5,9,12H,1H3,(H,10,11)
InChIKeyWGCNMCKDMNBPPI-UHFFFAOYSA-N
XLogP1.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[methoxy(methylsulfanyl)methyl]benzoic acid
CID 66599925
2-(1-hydroxy-2-methylpropyl)benzoic acid
CID 83388039
2-(1-amino-2-hydroxypropyl)benzoic acid
CID 55269220
phthalic acid;hydrobromide
CID 71236392
2-(1-hydroxy-2-methylsulfanylethyl)benzoic acid
CID 115027921
2-[hydroxy-(4-methoxy-3,5-dimethylphenyl)methyl]benzoic acid
CID 83046006
2-(3-methoxy-1-phenylpentan-2-yl)benzoic acid
CID 175154678
2-methoxybenzoic acid;bis(propan-2-ol)
CID 130236181
2-[hydroxy-(4-propan-2-ylphenyl)methyl]benzoic acid
CID 61023494
2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 67299553
3-(2,2-dimethoxy-1-phenylethyl)phthalic acid
CID 175427634
2-(1,3-dihydroxy-5-methylhexyl)benzoic acid
CID 175478283

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(methoxy)methyl]benzoic acid?
The IUPAC name of 2-[hydroxy(methoxy)methyl]benzoic acid (CID 90208008) is 2-[hydroxy(methoxy)methyl]benzoic acid.
What is the SMILES notation for 2-[hydroxy(methoxy)methyl]benzoic acid?
The canonical SMILES for 2-[hydroxy(methoxy)methyl]benzoic acid is COC(O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[hydroxy(methoxy)methyl]benzoic acid?
The InChIKey is WGCNMCKDMNBPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5,9,12H,1H3,(H,10,11).
What are the key properties of 2-[hydroxy(methoxy)methyl]benzoic acid?
2-[hydroxy(methoxy)methyl]benzoic acid has a molecular weight of 182.17 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(methoxy)methyl]benzoic acid is sourced from PubChem (CID 90208008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).