4-(hydroxymethoxy)-3-methoxybenzoic acid

C9H10O5 — CID 142628335

IUPAC4-(hydroxymethoxy)-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCO
InChIInChI=1S/C9H10O5/c1-13-8-4-6(9(11)12)2-3-7(8)14-5-10/h2-4,10H,5H2,1H3,(H,11,12)
InChIKeyNSJRHOFYNTUZSV-UHFFFAOYSA-N
MW198.17 g/mol
LogP0.72
Rot. Bonds4

About 4-(hydroxymethoxy)-3-methoxybenzoic acid

4-(hydroxymethoxy)-3-methoxybenzoic acid (PubChem CID 142628335) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is 4-(hydroxymethoxy)-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-(hydroxymethoxy)-3-methoxybenzoic acid
PubChem CID142628335
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name4-(hydroxymethoxy)-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCO
InChIInChI=1S/C9H10O5/c1-13-8-4-6(9(11)12)2-3-7(8)14-5-10/h2-4,10H,5H2,1H3,(H,11,12)
InChIKeyNSJRHOFYNTUZSV-UHFFFAOYSA-N
XLogP0.72
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
3,4-dimethoxybenzoic acid;methanol
CID 144580050
bis(3,4-dimethoxybenzoic acid);propane-1,2-diol
CID 70546989
4-(2-amino-2-methylpropoxy)-3-methoxybenzoic acid
CID 117053424
4-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzoic acid
CID 22683971
3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
CID 43378064
4-(3-ethoxypropoxy)-3-methoxybenzoic acid
CID 65175954
3-methoxy-4-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408909
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid
CID 65093653
4-[3-(4-carboxy-2-methoxyphenoxy)-3-methylbutoxy]-3-methoxybenzoic acid
CID 121440196

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethoxy)-3-methoxybenzoic acid?
The IUPAC name of 4-(hydroxymethoxy)-3-methoxybenzoic acid (CID 142628335) is 4-(hydroxymethoxy)-3-methoxybenzoic acid.
What is the SMILES notation for 4-(hydroxymethoxy)-3-methoxybenzoic acid?
The canonical SMILES for 4-(hydroxymethoxy)-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1OCO.
What is the InChIKey of 4-(hydroxymethoxy)-3-methoxybenzoic acid?
The InChIKey is NSJRHOFYNTUZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-13-8-4-6(9(11)12)2-3-7(8)14-5-10/h2-4,10H,5H2,1H3,(H,11,12).
What are the key properties of 4-(hydroxymethoxy)-3-methoxybenzoic acid?
4-(hydroxymethoxy)-3-methoxybenzoic acid has a molecular weight of 198.17 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethoxy)-3-methoxybenzoic acid is sourced from PubChem (CID 142628335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).