benzene-1,3-diol;3-methylbenzoic acid

C14H14O4 — CID 174723405

IUPACbenzene-1,3-diol;3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1.Oc1cccc(O)c1
InChIInChI=1S/C8H8O2.C6H6O2/c1-6-3-2-4-7(5-6)8(9)10;7-5-2-1-3-6(8)4-5/h2-5H,1H3,(H,9,10);1-4,7-8H
InChIKeyHXVSDNCOUBSNLC-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.79
Rot. Bonds1

About benzene-1,3-diol;3-methylbenzoic acid

benzene-1,3-diol;3-methylbenzoic acid (PubChem CID 174723405) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is benzene-1,3-diol;3-methylbenzoic acid.

Molecular Properties

Compound Namebenzene-1,3-diol;3-methylbenzoic acid
PubChem CID174723405
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Namebenzene-1,3-diol;3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1.Oc1cccc(O)c1
InChIInChI=1S/C8H8O2.C6H6O2/c1-6-3-2-4-7(5-6)8(9)10;7-5-2-1-3-6(8)4-5/h2-5H,1H3,(H,9,10);1-4,7-8H
InChIKeyHXVSDNCOUBSNLC-UHFFFAOYSA-N
XLogP2.79
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methylbenzoic acid
CID 7418
4-methylbenzoic acid;3-methylphenol
CID 159152247
3-methylbenzoic acid;nitrous acid
CID 175097452
3-hydroxybenzoic acid;hydrochloride
CID 118389750
benzene-1,3-diol;benzoic acid
CID 53446063
CID 66671873
CID 66671873
CID 174830791
CID 174830791
3-methylbenzoic acid;3-methylideneoxiran-2-one
CID 174975521
3-methylphenol
CID 67925627
bis(3-methylphenyl)methanone
CID 17848
sodium 3-methylphenol
CID 21278687
(4-hydroxyphenyl)-(3-methylphenyl)methanone
CID 22132621

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;3-methylbenzoic acid?
The IUPAC name of benzene-1,3-diol;3-methylbenzoic acid (CID 174723405) is benzene-1,3-diol;3-methylbenzoic acid.
What is the SMILES notation for benzene-1,3-diol;3-methylbenzoic acid?
The canonical SMILES for benzene-1,3-diol;3-methylbenzoic acid is Cc1cccc(C(=O)O)c1.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol;3-methylbenzoic acid?
The InChIKey is HXVSDNCOUBSNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C6H6O2/c1-6-3-2-4-7(5-6)8(9)10;7-5-2-1-3-6(8)4-5/h2-5H,1H3,(H,9,10);1-4,7-8H.
What are the key properties of benzene-1,3-diol;3-methylbenzoic acid?
benzene-1,3-diol;3-methylbenzoic acid has a molecular weight of 246.26 g/mol, XLogP of 2.79, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diol;3-methylbenzoic acid is sourced from PubChem (CID 174723405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).