4-methyl-6-oxo-2-propan-2-ylcyclohexene-1-carboxylic acid

C11H16O3 — CID 19982751

IUPAC4-methyl-6-oxo-2-propan-2-ylcyclohexene-1-carboxylic acid
SMILESCC1CC(=O)C(C(=O)O)=C(C(C)C)C1
InChIInChI=1S/C11H16O3/c1-6(2)8-4-7(3)5-9(12)10(8)11(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)
InChIKeyODDXMHWXBDTANO-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.02
Rot. Bonds2

About 4-methyl-6-oxo-2-propan-2-ylcyclohexene-1-carboxylic acid

4-methyl-6-oxo-2-propan-2-ylcyclohexene-1-carboxylic acid (PubChem CID 19982751) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-methyl-6-oxo-2-propan-2-ylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-6-oxo-2-propan-2-ylcyclohexene-1-carboxylic acid
PubChem CID19982751
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name4-methyl-6-oxo-2-propan-2-ylcyclohexene-1-carboxylic acid
SMILESCC1CC(=O)C(C(=O)O)=C(C(C)C)C1
InChIInChI=1S/C11H16O3/c1-6(2)8-4-7(3)5-9(12)10(8)11(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)
InChIKeyODDXMHWXBDTANO-UHFFFAOYSA-N
XLogP2.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.02
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 4-methyl-6-oxo-2-propan-2-ylcyclohexene-1-carboxylic acid?
The IUPAC name of 4-methyl-6-oxo-2-propan-2-ylcyclohexene-1-carboxylic acid (CID 19982751) is 4-methyl-6-oxo-2-propan-2-ylcyclohexene-1-carboxylic acid.
What is the SMILES notation for 4-methyl-6-oxo-2-propan-2-ylcyclohexene-1-carboxylic acid?
The canonical SMILES for 4-methyl-6-oxo-2-propan-2-ylcyclohexene-1-carboxylic acid is CC1CC(=O)C(C(=O)O)=C(C(C)C)C1.
What is the InChIKey of 4-methyl-6-oxo-2-propan-2-ylcyclohexene-1-carboxylic acid?
The InChIKey is ODDXMHWXBDTANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-6(2)8-4-7(3)5-9(12)10(8)11(13)14/h6-7H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 4-methyl-6-oxo-2-propan-2-ylcyclohexene-1-carboxylic acid?
4-methyl-6-oxo-2-propan-2-ylcyclohexene-1-carboxylic acid has a molecular weight of 196.25 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-oxo-2-propan-2-ylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 19982751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).