6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid

C9H12O3 — CID 18421594

IUPAC6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid
SMILESCC1(C)CC=CC(=O)C1C(=O)O
InChIInChI=1S/C9H12O3/c1-9(2)5-3-4-6(10)7(9)8(11)12/h3-4,7H,5H2,1-2H3,(H,11,12)
InChIKeySWATVCFLYXBFME-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.24
Rot. Bonds1

About 6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid

6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid (PubChem CID 18421594) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid
PubChem CID18421594
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid
SMILESCC1(C)CC=CC(=O)C1C(=O)O
InChIInChI=1S/C9H12O3/c1-9(2)5-3-4-6(10)7(9)8(11)12/h3-4,7H,5H2,1-2H3,(H,11,12)
InChIKeySWATVCFLYXBFME-UHFFFAOYSA-N
XLogP1.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid (CID 18421594) is 6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid is CC1(C)CC=CC(=O)C1C(=O)O.
What is the InChIKey of 6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid?
The InChIKey is SWATVCFLYXBFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-9(2)5-3-4-6(10)7(9)8(11)12/h3-4,7H,5H2,1-2H3,(H,11,12).
What are the key properties of 6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid?
6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid has a molecular weight of 168.19 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 18421594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).