2-(3-methoxy-3-oxopropyl)-3-methyl-6-oxocyclohexene-1-carboxylic acid

C12H16O5 — CID 11955115

IUPAC2-(3-methoxy-3-oxopropyl)-3-methyl-6-oxocyclohexene-1-carboxylic acid
SMILESCOC(=O)CCC1=C(C(=O)O)C(=O)CCC1C
InChIInChI=1S/C12H16O5/c1-7-3-5-9(13)11(12(15)16)8(7)4-6-10(14)17-2/h7H,3-6H2,1-2H3,(H,15,16)
InChIKeyOPWSSIWITYGBJR-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.32
Rot. Bonds4

About 2-(3-methoxy-3-oxopropyl)-3-methyl-6-oxocyclohexene-1-carboxylic acid

2-(3-methoxy-3-oxopropyl)-3-methyl-6-oxocyclohexene-1-carboxylic acid (PubChem CID 11955115) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 2-(3-methoxy-3-oxopropyl)-3-methyl-6-oxocyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxy-3-oxopropyl)-3-methyl-6-oxocyclohexene-1-carboxylic acid
PubChem CID11955115
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name2-(3-methoxy-3-oxopropyl)-3-methyl-6-oxocyclohexene-1-carboxylic acid
SMILESCOC(=O)CCC1=C(C(=O)O)C(=O)CCC1C
InChIInChI=1S/C12H16O5/c1-7-3-5-9(13)11(12(15)16)8(7)4-6-10(14)17-2/h7H,3-6H2,1-2H3,(H,15,16)
InChIKeyOPWSSIWITYGBJR-UHFFFAOYSA-N
XLogP1.32
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Sarcophytonone
CID 44514015
ethyl 3-[(1S,5S)-5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl]propanoate
CID 155542536
7-(2,4,5-Trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid
CID 19088066
methyl (4R)-4-[(2S)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate
CID 101636135
4-Methylcyclohexene-1,2-dicarboxylic
CID 20208114
3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, methyl ester
CID 106876
Methylcyclohexene-1,2-dicarboxylic
CID 23506162
(r)-2,3-Dihydrogeranylgeranoic acid
CID 129726037
2-Hydroxy-4,4-dimethyl-6-oxocyclohexene-1-carboxylic acid
CID 85847126
methyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxobutanoate
CID 134888473
methyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxoheptanoate
CID 135047868
3-(1-Methoxy-1,3-dioxobutan-2-yl)-2-methylcyclohexen-1-olate
CID 139246303

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-3-oxopropyl)-3-methyl-6-oxocyclohexene-1-carboxylic acid?
The IUPAC name of 2-(3-methoxy-3-oxopropyl)-3-methyl-6-oxocyclohexene-1-carboxylic acid (CID 11955115) is 2-(3-methoxy-3-oxopropyl)-3-methyl-6-oxocyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-(3-methoxy-3-oxopropyl)-3-methyl-6-oxocyclohexene-1-carboxylic acid?
The canonical SMILES for 2-(3-methoxy-3-oxopropyl)-3-methyl-6-oxocyclohexene-1-carboxylic acid is COC(=O)CCC1=C(C(=O)O)C(=O)CCC1C.
What is the InChIKey of 2-(3-methoxy-3-oxopropyl)-3-methyl-6-oxocyclohexene-1-carboxylic acid?
The InChIKey is OPWSSIWITYGBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-7-3-5-9(13)11(12(15)16)8(7)4-6-10(14)17-2/h7H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-methoxy-3-oxopropyl)-3-methyl-6-oxocyclohexene-1-carboxylic acid?
2-(3-methoxy-3-oxopropyl)-3-methyl-6-oxocyclohexene-1-carboxylic acid has a molecular weight of 240.25 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-oxopropyl)-3-methyl-6-oxocyclohexene-1-carboxylic acid is sourced from PubChem (CID 11955115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).