2-(2-carboxyethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylic acid

C12H16O5 — CID 534589

IUPAC2-(2-carboxyethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylic acid
SMILESCC1(C)CCC(=O)C(CCC(=O)O)=C1C(=O)O
InChIInChI=1S/C12H16O5/c1-12(2)6-5-8(13)7(3-4-9(14)15)10(12)11(16)17/h3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyADOATYFCQOECBF-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.62
Rot. Bonds4

About 2-(2-carboxyethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylic acid

2-(2-carboxyethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylic acid (PubChem CID 534589) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 2-(2-carboxyethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-carboxyethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylic acid
PubChem CID534589
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name2-(2-carboxyethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylic acid
SMILESCC1(C)CCC(=O)C(CCC(=O)O)=C1C(=O)O
InChIInChI=1S/C12H16O5/c1-12(2)6-5-8(13)7(3-4-9(14)15)10(12)11(16)17/h3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyADOATYFCQOECBF-UHFFFAOYSA-N
XLogP1.62
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2'-Methylenebis(5,5-dimethyl-3-hydroxy-2-cyclohexen-1-one)
CID 558012
2,6,6-Trimethylcyclohexene-1-carboxylic acid
CID 3013889
3-(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-4-oxopentanoic acid
CID 597086
3-Methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic Acid
CID 14415078
2,4,4-Trimethyl-1-cyclohexene-1-carboxylic acid
CID 11095026
(1S,2S,3R)-3-acetyl-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid
CID 155553571
(E)-5-[(1S,2R,3R,6R)-3-acetyl-2-(carboxymethyl)-1,3,6-trimethyl-cyclohexyl]-3-methyl-pent-2-enoic acid
CID 146001241
4-Acetyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
CID 13279457
1H-Indene-2-acetic acid, 2,3,4,5,6,7-hexahydro-7,7-dimethyl-1,4-dioxo-
CID 616835
Puraquinonic acid
CID 11196332
Rehmapicrogenin
CID 15693863
(3S)-3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid
CID 132009975

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylic acid?
The IUPAC name of 2-(2-carboxyethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylic acid (CID 534589) is 2-(2-carboxyethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-(2-carboxyethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylic acid?
The canonical SMILES for 2-(2-carboxyethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylic acid is CC1(C)CCC(=O)C(CCC(=O)O)=C1C(=O)O.
What is the InChIKey of 2-(2-carboxyethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylic acid?
The InChIKey is ADOATYFCQOECBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-12(2)6-5-8(13)7(3-4-9(14)15)10(12)11(16)17/h3-6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(2-carboxyethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylic acid?
2-(2-carboxyethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylic acid has a molecular weight of 240.25 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyethyl)-6,6-dimethyl-3-oxocyclohexene-1-carboxylic acid is sourced from PubChem (CID 534589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).