6-oxocyclohexene-1-carboxylic acid

C7H8O3 — CID 18689640

IUPAC6-oxocyclohexene-1-carboxylic acid
SMILESO=C(O)C1=CCCCC1=O
InChIInChI=1S/C7H8O3/c8-6-4-2-1-3-5(6)7(9)10/h3H,1-2,4H2,(H,9,10)
InChIKeyQNVIXZIHJGSYSU-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.75
Rot. Bonds1

About 6-oxocyclohexene-1-carboxylic acid

6-oxocyclohexene-1-carboxylic acid (PubChem CID 18689640) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 6-oxocyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name6-oxocyclohexene-1-carboxylic acid
PubChem CID18689640
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name6-oxocyclohexene-1-carboxylic acid
SMILESO=C(O)C1=CCCCC1=O
InChIInChI=1S/C7H8O3/c8-6-4-2-1-3-5(6)7(9)10/h3H,1-2,4H2,(H,9,10)
InChIKeyQNVIXZIHJGSYSU-UHFFFAOYSA-N
XLogP0.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-oxocyclohexene-1-carboxylic acid?
The IUPAC name of 6-oxocyclohexene-1-carboxylic acid (CID 18689640) is 6-oxocyclohexene-1-carboxylic acid.
What is the SMILES notation for 6-oxocyclohexene-1-carboxylic acid?
The canonical SMILES for 6-oxocyclohexene-1-carboxylic acid is O=C(O)C1=CCCCC1=O.
What is the InChIKey of 6-oxocyclohexene-1-carboxylic acid?
The InChIKey is QNVIXZIHJGSYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c8-6-4-2-1-3-5(6)7(9)10/h3H,1-2,4H2,(H,9,10).
What are the key properties of 6-oxocyclohexene-1-carboxylic acid?
6-oxocyclohexene-1-carboxylic acid has a molecular weight of 140.14 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxocyclohexene-1-carboxylic acid is sourced from PubChem (CID 18689640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).