3,3-dimethyl-6-oxocyclohexene-1-carboxylic acid

C9H12O3 — CID 12590866

IUPAC3,3-dimethyl-6-oxocyclohexene-1-carboxylic acid
SMILESCC1(C)C=C(C(=O)O)C(=O)CC1
InChIInChI=1S/C9H12O3/c1-9(2)4-3-7(10)6(5-9)8(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyRSMHUWRCGIZKIF-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.39
Rot. Bonds1

About 3,3-dimethyl-6-oxocyclohexene-1-carboxylic acid

3,3-dimethyl-6-oxocyclohexene-1-carboxylic acid (PubChem CID 12590866) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3,3-dimethyl-6-oxocyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-6-oxocyclohexene-1-carboxylic acid
PubChem CID12590866
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3,3-dimethyl-6-oxocyclohexene-1-carboxylic acid
SMILESCC1(C)C=C(C(=O)O)C(=O)CC1
InChIInChI=1S/C9H12O3/c1-9(2)4-3-7(10)6(5-9)8(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyRSMHUWRCGIZKIF-UHFFFAOYSA-N
XLogP1.39
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 ≤ 51.39
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 3,3-dimethyl-6-oxocyclohexene-1-carboxylic acid?
The IUPAC name of 3,3-dimethyl-6-oxocyclohexene-1-carboxylic acid (CID 12590866) is 3,3-dimethyl-6-oxocyclohexene-1-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-6-oxocyclohexene-1-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-6-oxocyclohexene-1-carboxylic acid is CC1(C)C=C(C(=O)O)C(=O)CC1.
What is the InChIKey of 3,3-dimethyl-6-oxocyclohexene-1-carboxylic acid?
The InChIKey is RSMHUWRCGIZKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-9(2)4-3-7(10)6(5-9)8(11)12/h5H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 3,3-dimethyl-6-oxocyclohexene-1-carboxylic acid?
3,3-dimethyl-6-oxocyclohexene-1-carboxylic acid has a molecular weight of 168.19 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-oxocyclohexene-1-carboxylic acid is sourced from PubChem (CID 12590866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).