3-methoxycarbonyl-5-methylbenzoic acid

C10H10O4 — CID 7210836

IUPAC3-methoxycarbonyl-5-methylbenzoic acid
SMILESCOC(=O)c1cc(C)cc(C(=O)O)c1
InChIInChI=1S/C10H10O4/c1-6-3-7(9(11)12)5-8(4-6)10(13)14-2/h3-5H,1-2H3,(H,11,12)
InChIKeyDJSIZJKPKTXMII-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.48
Rot. Bonds2

About 3-methoxycarbonyl-5-methylbenzoic acid

3-methoxycarbonyl-5-methylbenzoic acid (PubChem CID 7210836) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 3-methoxycarbonyl-5-methylbenzoic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-5-methylbenzoic acid
PubChem CID7210836
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name3-methoxycarbonyl-5-methylbenzoic acid
SMILESCOC(=O)c1cc(C)cc(C(=O)O)c1
InChIInChI=1S/C10H10O4/c1-6-3-7(9(11)12)5-8(4-6)10(13)14-2/h3-5H,1-2H3,(H,11,12)
InChIKeyDJSIZJKPKTXMII-UHFFFAOYSA-N
XLogP1.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide
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3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
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methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate
CID 118119638
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
methyl 3-formyloxy-5-methylbenzoate
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3-methoxycarbonyl-5-methoxysulfonylbenzoic acid
CID 57200844
3-methyl-5-(methylcarbamoyl)benzoic acid
CID 147633553
methyl 3-formyl-5-methylbenzoate
CID 58369548
3-(ethanethioylamino)-5-methoxycarbonylbenzoic acid
CID 22988194
5-methylbenzene-1,3-dicarboxylic acid;sulfuryl dichloride
CID 88750516
CID 89125580
CID 89125580
3-(2-amino-2-oxoethoxy)-5-methoxycarbonylbenzoic acid
CID 59608227

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-5-methylbenzoic acid?
The IUPAC name of 3-methoxycarbonyl-5-methylbenzoic acid (CID 7210836) is 3-methoxycarbonyl-5-methylbenzoic acid.
What is the SMILES notation for 3-methoxycarbonyl-5-methylbenzoic acid?
The canonical SMILES for 3-methoxycarbonyl-5-methylbenzoic acid is COC(=O)c1cc(C)cc(C(=O)O)c1.
What is the InChIKey of 3-methoxycarbonyl-5-methylbenzoic acid?
The InChIKey is DJSIZJKPKTXMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-6-3-7(9(11)12)5-8(4-6)10(13)14-2/h3-5H,1-2H3,(H,11,12).
What are the key properties of 3-methoxycarbonyl-5-methylbenzoic acid?
3-methoxycarbonyl-5-methylbenzoic acid has a molecular weight of 194.19 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-5-methylbenzoic acid is sourced from PubChem (CID 7210836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).