2,2-diformylcyclohexane-1-carboxylic acid

C9H12O4 — CID 87124247

IUPAC2,2-diformylcyclohexane-1-carboxylic acid
SMILESO=CC1(C=O)CCCCC1C(=O)O
InChIInChI=1S/C9H12O4/c10-5-9(6-11)4-2-1-3-7(9)8(12)13/h5-7H,1-4H2,(H,12,13)
InChIKeyDTSJIIAGJPTHMD-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.65
Rot. Bonds3

About 2,2-diformylcyclohexane-1-carboxylic acid

2,2-diformylcyclohexane-1-carboxylic acid (PubChem CID 87124247) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2,2-diformylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-diformylcyclohexane-1-carboxylic acid
PubChem CID87124247
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2,2-diformylcyclohexane-1-carboxylic acid
SMILESO=CC1(C=O)CCCCC1C(=O)O
InChIInChI=1S/C9H12O4/c10-5-9(6-11)4-2-1-3-7(9)8(12)13/h5-7H,1-4H2,(H,12,13)
InChIKeyDTSJIIAGJPTHMD-UHFFFAOYSA-N
XLogP0.65
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diformylcyclohexane-1-carboxylic acid?
The IUPAC name of 2,2-diformylcyclohexane-1-carboxylic acid (CID 87124247) is 2,2-diformylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,2-diformylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2,2-diformylcyclohexane-1-carboxylic acid is O=CC1(C=O)CCCCC1C(=O)O.
What is the InChIKey of 2,2-diformylcyclohexane-1-carboxylic acid?
The InChIKey is DTSJIIAGJPTHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c10-5-9(6-11)4-2-1-3-7(9)8(12)13/h5-7H,1-4H2,(H,12,13).
What are the key properties of 2,2-diformylcyclohexane-1-carboxylic acid?
2,2-diformylcyclohexane-1-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diformylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 87124247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).