4-methoxy-2-methylbenzoic acid

C9H10O3 — CID 597216

IUPAC4-methoxy-2-methylbenzoic acid
SMILESCOc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C9H10O3/c1-6-5-7(12-2)3-4-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKeyMSVRGYOYISBGTH-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.70
Rot. Bonds2

About 4-methoxy-2-methylbenzoic acid

4-methoxy-2-methylbenzoic acid (PubChem CID 597216) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 4-methoxy-2-methylbenzoic acid.

Molecular Properties

Compound Name4-methoxy-2-methylbenzoic acid
PubChem CID597216
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name4-methoxy-2-methylbenzoic acid
SMILESCOc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C9H10O3/c1-6-5-7(12-2)3-4-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKeyMSVRGYOYISBGTH-UHFFFAOYSA-N
XLogP1.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methylbenzoic acid?
The IUPAC name of 4-methoxy-2-methylbenzoic acid (CID 597216) is 4-methoxy-2-methylbenzoic acid.
What is the SMILES notation for 4-methoxy-2-methylbenzoic acid?
The canonical SMILES for 4-methoxy-2-methylbenzoic acid is COc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-methoxy-2-methylbenzoic acid?
The InChIKey is MSVRGYOYISBGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-6-5-7(12-2)3-4-8(6)9(10)11/h3-5H,1-2H3,(H,10,11).
What are the key properties of 4-methoxy-2-methylbenzoic acid?
4-methoxy-2-methylbenzoic acid has a molecular weight of 166.18 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methylbenzoic acid is sourced from PubChem (CID 597216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).