3-oxocyclohexene-1-carboxylic acid

C7H8O3 — CID 5238896

IUPAC3-oxocyclohexene-1-carboxylic acid
SMILESO=C1C=C(C(=O)O)CCC1
InChIInChI=1S/C7H8O3/c8-6-3-1-2-5(4-6)7(9)10/h4H,1-3H2,(H,9,10)
InChIKeyLUUNUIJUDPXKBZ-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.75
Rot. Bonds1

About 3-oxocyclohexene-1-carboxylic acid

3-oxocyclohexene-1-carboxylic acid (PubChem CID 5238896) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 3-oxocyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name3-oxocyclohexene-1-carboxylic acid
PubChem CID5238896
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name3-oxocyclohexene-1-carboxylic acid
SMILESO=C1C=C(C(=O)O)CCC1
InChIInChI=1S/C7H8O3/c8-6-3-1-2-5(4-6)7(9)10/h4H,1-3H2,(H,9,10)
InChIKeyLUUNUIJUDPXKBZ-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

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Related Compounds

Perillic Acid
CID 1256
1-Cyclohexene-1-carboxylic acid
CID 69470
(S)-(-)-Perillic acid
CID 2724160
1-Cyclopentene-1-carboxylic acid
CID 95964
Perillic Acid (-)
CID 5702197
Cyclohept-1-ene-1-carboxylic acid
CID 12512566
Alutacenoic acid A
CID 11819412
4-Methylcyclohex-1-ene-1-carboxylic acid
CID 219389
6-Methylcyclohex-1-ene-1-carboxylic acid
CID 10888002
8-(3-Oxocycloprop-1-en-1-yl)octanoic acid
CID 9815550
5-Oxo-1-cyclopentene-1-heptanoic acid
CID 78902
5-Oxo-1-cyclopentenehexanoic acid
CID 3040253

Frequently Asked Questions

What is the IUPAC name of 3-oxocyclohexene-1-carboxylic acid?
The IUPAC name of 3-oxocyclohexene-1-carboxylic acid (CID 5238896) is 3-oxocyclohexene-1-carboxylic acid.
What is the SMILES notation for 3-oxocyclohexene-1-carboxylic acid?
The canonical SMILES for 3-oxocyclohexene-1-carboxylic acid is O=C1C=C(C(=O)O)CCC1.
What is the InChIKey of 3-oxocyclohexene-1-carboxylic acid?
The InChIKey is LUUNUIJUDPXKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c8-6-3-1-2-5(4-6)7(9)10/h4H,1-3H2,(H,9,10).
What are the key properties of 3-oxocyclohexene-1-carboxylic acid?
3-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 3-oxocyclohexene-1-carboxylic acid is sourced from PubChem (CID 5238896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).