4-(hydroxymethyl)-2,3-dimethoxybenzoic acid

C10H12O5 — CID 90442234

IUPAC4-(hydroxymethyl)-2,3-dimethoxybenzoic acid
SMILESCOc1c(CO)ccc(C(=O)O)c1OC
InChIInChI=1S/C10H12O5/c1-14-8-6(5-11)3-4-7(10(12)13)9(8)15-2/h3-4,11H,5H2,1-2H3,(H,12,13)
InChIKeyXESWZKNCUIXKTB-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.89
Rot. Bonds4

About 4-(hydroxymethyl)-2,3-dimethoxybenzoic acid

4-(hydroxymethyl)-2,3-dimethoxybenzoic acid (PubChem CID 90442234) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 4-(hydroxymethyl)-2,3-dimethoxybenzoic acid.

Molecular Properties

Compound Name4-(hydroxymethyl)-2,3-dimethoxybenzoic acid
PubChem CID90442234
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name4-(hydroxymethyl)-2,3-dimethoxybenzoic acid
SMILESCOc1c(CO)ccc(C(=O)O)c1OC
InChIInChI=1S/C10H12O5/c1-14-8-6(5-11)3-4-7(10(12)13)9(8)15-2/h3-4,11H,5H2,1-2H3,(H,12,13)
InChIKeyXESWZKNCUIXKTB-UHFFFAOYSA-N
XLogP0.89
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dimethoxy-4-phenylbenzoic acid
CID 22633208
2-hydroxy-3-methoxyterephthalic acid
CID 150906363
3-cyano-4-ethyl-2-methoxybenzoic acid
CID 131530272
2-chloro-3-methoxyterephthalic acid
CID 126601706
2-amino-3-methoxyterephthalic acid
CID 132516468
(4-chloro-2,3-dimethoxyphenyl)methanol
CID 84671127
3-amino-2-methoxy-4-(2-methylpropyl)benzoic acid
CID 170345134
2-[3-(hydroxymethyl)-2-methoxyphenyl]-2-oxoacetic acid
CID 117299870
3-ethoxy-2,4-dimethoxybenzoic acid
CID 171009382
8-(hydroxymethyl)naphthalene-1,4,5-tricarboxylic acid
CID 130315879
4-butyl-3-chloro-2-methoxybenzoic acid
CID 54291351
3,4-dibromo-2-methoxybenzoic acid
CID 171002402

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-2,3-dimethoxybenzoic acid?
The IUPAC name of 4-(hydroxymethyl)-2,3-dimethoxybenzoic acid (CID 90442234) is 4-(hydroxymethyl)-2,3-dimethoxybenzoic acid.
What is the SMILES notation for 4-(hydroxymethyl)-2,3-dimethoxybenzoic acid?
The canonical SMILES for 4-(hydroxymethyl)-2,3-dimethoxybenzoic acid is COc1c(CO)ccc(C(=O)O)c1OC.
What is the InChIKey of 4-(hydroxymethyl)-2,3-dimethoxybenzoic acid?
The InChIKey is XESWZKNCUIXKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-14-8-6(5-11)3-4-7(10(12)13)9(8)15-2/h3-4,11H,5H2,1-2H3,(H,12,13).
What are the key properties of 4-(hydroxymethyl)-2,3-dimethoxybenzoic acid?
4-(hydroxymethyl)-2,3-dimethoxybenzoic acid has a molecular weight of 212.20 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 90442234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).