2-methyl-3-oxocyclohexene-1-carboxylic acid

C8H10O3 — CID 13389371

IUPAC2-methyl-3-oxocyclohexene-1-carboxylic acid
SMILESCC1=C(C(=O)O)CCCC1=O
InChIInChI=1S/C8H10O3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H2,1H3,(H,10,11)
InChIKeyKUWAUXQEPROIHD-UHFFFAOYSA-N
MW154.16 g/mol
LogP1.14
Rot. Bonds1

About 2-methyl-3-oxocyclohexene-1-carboxylic acid

2-methyl-3-oxocyclohexene-1-carboxylic acid (PubChem CID 13389371) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 2-methyl-3-oxocyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-oxocyclohexene-1-carboxylic acid
PubChem CID13389371
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name2-methyl-3-oxocyclohexene-1-carboxylic acid
SMILESCC1=C(C(=O)O)CCCC1=O
InChIInChI=1S/C8H10O3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H2,1H3,(H,10,11)
InChIKeyKUWAUXQEPROIHD-UHFFFAOYSA-N
XLogP1.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxocyclohexene-1-carboxylic acid?
The IUPAC name of 2-methyl-3-oxocyclohexene-1-carboxylic acid (CID 13389371) is 2-methyl-3-oxocyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-methyl-3-oxocyclohexene-1-carboxylic acid?
The canonical SMILES for 2-methyl-3-oxocyclohexene-1-carboxylic acid is CC1=C(C(=O)O)CCCC1=O.
What is the InChIKey of 2-methyl-3-oxocyclohexene-1-carboxylic acid?
The InChIKey is KUWAUXQEPROIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H2,1H3,(H,10,11).
What are the key properties of 2-methyl-3-oxocyclohexene-1-carboxylic acid?
2-methyl-3-oxocyclohexene-1-carboxylic acid has a molecular weight of 154.16 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxocyclohexene-1-carboxylic acid is sourced from PubChem (CID 13389371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).