2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol

C12H16O5 — CID 175270418

IUPAC2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
SMILESCC(C)O.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C9H8O4.C3H8O/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-3(2)4/h2-4H,1H3,(H,10,11)(H,12,13);3-4H,1-2H3
InChIKeyFPXCCQGBCKGPRV-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.78
Rot. Bonds2

About 2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol

2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol (PubChem CID 175270418) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol.

Molecular Properties

Compound Name2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
PubChem CID175270418
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
SMILESCC(C)O.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C9H8O4.C3H8O/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-3(2)4/h2-4H,1H3,(H,10,11)(H,12,13);3-4H,1-2H3
InChIKeyFPXCCQGBCKGPRV-UHFFFAOYSA-N
XLogP1.78
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 174390462
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3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid)
CID 174662181
1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid
CID 174884619
2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol
CID 161282973
cyclobutanone;2-methylbenzene-1,3-dicarboxylic acid
CID 174422284
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
2-methylbenzene-1,3-dicarboxylic acid;2-methylpropane-1,3-diol;bis(prop-2-enoic acid)
CID 174610230
2,3-dimethylterephthalic acid
CID 158313107
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CID 174724266

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol?
The IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol (CID 175270418) is 2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol.
What is the SMILES notation for 2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol?
The canonical SMILES for 2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol is CC(C)O.Cc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol?
The InChIKey is FPXCCQGBCKGPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C3H8O/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-3(2)4/h2-4H,1H3,(H,10,11)(H,12,13);3-4H,1-2H3.
What are the key properties of 2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol?
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol has a molecular weight of 240.25 g/mol, XLogP of 1.78, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol is sourced from PubChem (CID 175270418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).