4-formyl-4-methylcyclohexa-2,5-diene-1-carboxylic acid

C9H10O3 — CID 87515168

IUPAC4-formyl-4-methylcyclohexa-2,5-diene-1-carboxylic acid
SMILESCC1(C=O)C=CC(C(=O)O)C=C1
InChIInChI=1S/C9H10O3/c1-9(6-10)4-2-7(3-5-9)8(11)12/h2-7H,1H3,(H,11,12)
InChIKeyNOYQBCHODSMQEC-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.02
Rot. Bonds2

About 4-formyl-4-methylcyclohexa-2,5-diene-1-carboxylic acid

4-formyl-4-methylcyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 87515168) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 4-formyl-4-methylcyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-formyl-4-methylcyclohexa-2,5-diene-1-carboxylic acid
PubChem CID87515168
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name4-formyl-4-methylcyclohexa-2,5-diene-1-carboxylic acid
SMILESCC1(C=O)C=CC(C(=O)O)C=C1
InChIInChI=1S/C9H10O3/c1-9(6-10)4-2-7(3-5-9)8(11)12/h2-7H,1H3,(H,11,12)
InChIKeyNOYQBCHODSMQEC-UHFFFAOYSA-N
XLogP1.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-formyl-4-methylcyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 4-formyl-4-methylcyclohexa-2,5-diene-1-carboxylic acid (CID 87515168) is 4-formyl-4-methylcyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-formyl-4-methylcyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 4-formyl-4-methylcyclohexa-2,5-diene-1-carboxylic acid is CC1(C=O)C=CC(C(=O)O)C=C1.
What is the InChIKey of 4-formyl-4-methylcyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is NOYQBCHODSMQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-9(6-10)4-2-7(3-5-9)8(11)12/h2-7H,1H3,(H,11,12).
What are the key properties of 4-formyl-4-methylcyclohexa-2,5-diene-1-carboxylic acid?
4-formyl-4-methylcyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 166.18 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-4-methylcyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 87515168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).