3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid

C14H14O5 — CID 165394364

IUPAC3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid
SMILESCOc1cc2cc(CO)c(C(=O)O)cc2cc1OC
InChIInChI=1S/C14H14O5/c1-18-12-5-8-3-10(7-15)11(14(16)17)4-9(8)6-13(12)19-2/h3-6,15H,7H2,1-2H3,(H,16,17)
InChIKeyQIXXRLXLVPYYOF-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.05
Rot. Bonds4

About 3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid

3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid (PubChem CID 165394364) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid
PubChem CID165394364
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid
SMILESCOc1cc2cc(CO)c(C(=O)O)cc2cc1OC
InChIInChI=1S/C14H14O5/c1-18-12-5-8-3-10(7-15)11(14(16)17)4-9(8)6-13(12)19-2/h3-6,15H,7H2,1-2H3,(H,16,17)
InChIKeyQIXXRLXLVPYYOF-UHFFFAOYSA-N
XLogP2.05
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

sodium 3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylate
CID 165394363
dimethyl 6,7-dimethoxynaphthalene-2,3-dicarboxylate
CID 10494700
[2-(hydroxymethyl)-4,5-dimethoxyphenyl] hydrogen carbonate
CID 122655177
4,5-dihydroxy-2-(hydroxymethyl)benzoic acid
CID 115016614
(2-ethyl-4,5-dimethoxyphenyl)methanol
CID 14094580
6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxylic acid
CID 22649364
1-(4-chlorophenyl)-3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid
CID 139835013
3-methoxyphenanthrene-2-carboxylic acid
CID 44721157
3-(methoxymethyl)naphthalene-2-carboxylic acid
CID 132596930
3-(hydroxymethyl)-5-methoxy-2-methylbenzoic acid
CID 141349379
2,3-bis(chloromethyl)-6,7-dimethoxynaphthalene
CID 139761498
4,5-dimethoxy-2-methoxycarbonylbenzoic acid
CID 23423205

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid?
The IUPAC name of 3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid (CID 165394364) is 3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid?
The canonical SMILES for 3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid is COc1cc2cc(CO)c(C(=O)O)cc2cc1OC.
What is the InChIKey of 3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid?
The InChIKey is QIXXRLXLVPYYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-18-12-5-8-3-10(7-15)11(14(16)17)4-9(8)6-13(12)19-2/h3-6,15H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid?
3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 165394364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).