4-formyl-2,6-dimethylbenzoic acid

C10H10O3 — CID 20619423

IUPAC4-formyl-2,6-dimethylbenzoic acid
SMILESCc1cc(C=O)cc(C)c1C(=O)O
InChIInChI=1S/C10H10O3/c1-6-3-8(5-11)4-7(2)9(6)10(12)13/h3-5H,1-2H3,(H,12,13)
InChIKeyIZLUAIAAIWYAHL-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.81
Rot. Bonds2

About 4-formyl-2,6-dimethylbenzoic acid

4-formyl-2,6-dimethylbenzoic acid (PubChem CID 20619423) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 4-formyl-2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name4-formyl-2,6-dimethylbenzoic acid
PubChem CID20619423
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name4-formyl-2,6-dimethylbenzoic acid
SMILESCc1cc(C=O)cc(C)c1C(=O)O
InChIInChI=1S/C10H10O3/c1-6-3-8(5-11)4-7(2)9(6)10(12)13/h3-5H,1-2H3,(H,12,13)
InChIKeyIZLUAIAAIWYAHL-UHFFFAOYSA-N
XLogP1.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Terephthalic Acid
CID 7489
Bexarotene
CID 82146
P-Toluic Acid
CID 7470
4-tert-Butylbenzoic acid
CID 7403
2-Methylbenzoic acid
CID 8373
Arotinoid acid
CID 5289501
4-Isopropylbenzoic Acid
CID 10820
Pyromellitic Acid
CID 6961
Trimellitic acid
CID 10708
3-Methylbenzoic acid
CID 7418
4-Formylbenzoic acid
CID 12088
(1,1'-Biphenyl)-4-carboxylic acid
CID 66724

Frequently Asked Questions

What is the IUPAC name of 4-formyl-2,6-dimethylbenzoic acid?
The IUPAC name of 4-formyl-2,6-dimethylbenzoic acid (CID 20619423) is 4-formyl-2,6-dimethylbenzoic acid.
What is the SMILES notation for 4-formyl-2,6-dimethylbenzoic acid?
The canonical SMILES for 4-formyl-2,6-dimethylbenzoic acid is Cc1cc(C=O)cc(C)c1C(=O)O.
What is the InChIKey of 4-formyl-2,6-dimethylbenzoic acid?
The InChIKey is IZLUAIAAIWYAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-6-3-8(5-11)4-7(2)9(6)10(12)13/h3-5H,1-2H3,(H,12,13).
What are the key properties of 4-formyl-2,6-dimethylbenzoic acid?
4-formyl-2,6-dimethylbenzoic acid has a molecular weight of 178.19 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-2,6-dimethylbenzoic acid is sourced from PubChem (CID 20619423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).