3-hydroxy-4-methylphthalic acid

C9H8O5 — CID 139814560

IUPAC3-hydroxy-4-methylphthalic acid
SMILESCc1ccc(C(=O)O)c(C(=O)O)c1O
InChIInChI=1S/C9H8O5/c1-4-2-3-5(8(11)12)6(7(4)10)9(13)14/h2-3,10H,1H3,(H,11,12)(H,13,14)
InChIKeySMZQHYDKUVUQAV-UHFFFAOYSA-N
MW196.16 g/mol
LogP1.10
Rot. Bonds2

About 3-hydroxy-4-methylphthalic acid

3-hydroxy-4-methylphthalic acid (PubChem CID 139814560) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is 3-hydroxy-4-methylphthalic acid.

Molecular Properties

Compound Name3-hydroxy-4-methylphthalic acid
PubChem CID139814560
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name3-hydroxy-4-methylphthalic acid
SMILESCc1ccc(C(=O)O)c(C(=O)O)c1O
InChIInChI=1S/C9H8O5/c1-4-2-3-5(8(11)12)6(7(4)10)9(13)14/h2-3,10H,1H3,(H,11,12)(H,13,14)
InChIKeySMZQHYDKUVUQAV-UHFFFAOYSA-N
XLogP1.10
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

CID 174724694
CID 174724694
3,4-dihydroxyphthalic acid;nickel
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CID 141176848
benzene-1,2,3,4-tetracarboxylic acid;titanium
CID 162026487
2-hydroxy-3,5,6-trimethylbenzoic acid
CID 23352517
hydrogen peroxide;2-hydroxy-3-methylbenzoic acid
CID 161037568
2-hydroxy-3-methyl-6-nitrobenzoic acid
CID 139330505
2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid
CID 157327254
cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid
CID 67877311
benzene-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173173883
5,6-dihydroxybenzene-1,2,4-tricarboxylic acid
CID 139947504
4-acetylbenzene-1,2,3-tricarboxylic acid
CID 57156687

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methylphthalic acid?
The IUPAC name of 3-hydroxy-4-methylphthalic acid (CID 139814560) is 3-hydroxy-4-methylphthalic acid.
What is the SMILES notation for 3-hydroxy-4-methylphthalic acid?
The canonical SMILES for 3-hydroxy-4-methylphthalic acid is Cc1ccc(C(=O)O)c(C(=O)O)c1O.
What is the InChIKey of 3-hydroxy-4-methylphthalic acid?
The InChIKey is SMZQHYDKUVUQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5/c1-4-2-3-5(8(11)12)6(7(4)10)9(13)14/h2-3,10H,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-hydroxy-4-methylphthalic acid?
3-hydroxy-4-methylphthalic acid has a molecular weight of 196.16 g/mol, XLogP of 1.10, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methylphthalic acid is sourced from PubChem (CID 139814560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).