4-formyl-3,5-dimethylphthalic acid

C11H10O5 — CID 121217143

IUPAC4-formyl-3,5-dimethylphthalic acid
SMILESCc1cc(C(=O)O)c(C(=O)O)c(C)c1C=O
InChIInChI=1S/C11H10O5/c1-5-3-7(10(13)14)9(11(15)16)6(2)8(5)4-12/h3-4H,1-2H3,(H,13,14)(H,15,16)
InChIKeyNZBIKFKOERKNPZ-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.51
Rot. Bonds3

About 4-formyl-3,5-dimethylphthalic acid

4-formyl-3,5-dimethylphthalic acid (PubChem CID 121217143) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is 4-formyl-3,5-dimethylphthalic acid.

Molecular Properties

Compound Name4-formyl-3,5-dimethylphthalic acid
PubChem CID121217143
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name4-formyl-3,5-dimethylphthalic acid
SMILESCc1cc(C(=O)O)c(C(=O)O)c(C)c1C=O
InChIInChI=1S/C11H10O5/c1-5-3-7(10(13)14)9(11(15)16)6(2)8(5)4-12/h3-4H,1-2H3,(H,13,14)(H,15,16)
InChIKeyNZBIKFKOERKNPZ-UHFFFAOYSA-N
XLogP1.51
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2,5-dimethylterephthalic acid
CID 169085386
5-hydroxy-3,4-dimethylphthalic acid
CID 87631435
potassium 5-acetyl-2-carboxy-6-formyl-3-methylphenolate
CID 132570123
2,3,4-triformyl-6-methylbenzoic acid
CID 87124233
3-(1-chloroethenyl)-2,4,6-trimethylbenzaldehyde
CID 101095685
3,4-dihydroxy-2,5-dimethylbenzoic acid
CID 18992107
4-hydroxy-2,3,6-trimethylbenzaldehyde
CID 11309702
3-(3-formyl-2,4,6-trimethylphenyl)-2,4,6-trimethylbenzaldehyde
CID 14915371
2-fluoro-4-methylbenzene-1,3-dicarboxylic acid;formamide
CID 174895281
4-formyl-2-hydroxy-5-methylbenzoic acid
CID 170993830
5-(difluoromethoxy)-2-formyl-3-methylbenzoic acid
CID 171032097
3-(3-formyl-2,4,6-trimethylphenyl)propanoic acid
CID 132775164

Frequently Asked Questions

What is the IUPAC name of 4-formyl-3,5-dimethylphthalic acid?
The IUPAC name of 4-formyl-3,5-dimethylphthalic acid (CID 121217143) is 4-formyl-3,5-dimethylphthalic acid.
What is the SMILES notation for 4-formyl-3,5-dimethylphthalic acid?
The canonical SMILES for 4-formyl-3,5-dimethylphthalic acid is Cc1cc(C(=O)O)c(C(=O)O)c(C)c1C=O.
What is the InChIKey of 4-formyl-3,5-dimethylphthalic acid?
The InChIKey is NZBIKFKOERKNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c1-5-3-7(10(13)14)9(11(15)16)6(2)8(5)4-12/h3-4H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-formyl-3,5-dimethylphthalic acid?
4-formyl-3,5-dimethylphthalic acid has a molecular weight of 222.20 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-3,5-dimethylphthalic acid is sourced from PubChem (CID 121217143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).