3-[[2-(4-methoxy-4-oxobutanoyl)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoate

C16H22NO6- — CID 7306079

IUPAC3-[[2-(4-methoxy-4-oxobutanoyl)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoate
SMILESCOC(=O)CCC(=O)C1C(=O)CC(C)(C)C/C1=N\CCC(=O)[O-]
InChIInChI=1S/C16H23NO6/c1-16(2)8-10(17-7-6-13(20)21)15(12(19)9-16)11(18)4-5-14(22)23-3/h15H,4-9H2,1-3H3,(H,20,21)/p-1/b17-10+
InChIKeyOXBHTLWWCDZGIQ-LICLKQGHSA-M
MW324.35 g/mol
LogP0.09
Rot. Bonds7

About 3-[[2-(4-methoxy-4-oxobutanoyl)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoate

3-[[2-(4-methoxy-4-oxobutanoyl)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoate (PubChem CID 7306079) has the molecular formula C16H22NO6- and a molecular weight of 324.35 g/mol. Its IUPAC name is 3-[[2-(4-methoxy-4-oxobutanoyl)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoate.

Molecular Properties

Compound Name3-[[2-(4-methoxy-4-oxobutanoyl)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoate
PubChem CID7306079
Molecular FormulaC16H22NO6-
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Name3-[[2-(4-methoxy-4-oxobutanoyl)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoate
SMILESCOC(=O)CCC(=O)C1C(=O)CC(C)(C)C/C1=N\CCC(=O)[O-]
InChIInChI=1S/C16H23NO6/c1-16(2)8-10(17-7-6-13(20)21)15(12(19)9-16)11(18)4-5-14(22)23-3/h15H,4-9H2,1-3H3,(H,20,21)/p-1/b17-10+
InChIKeyOXBHTLWWCDZGIQ-LICLKQGHSA-M
XLogP0.09
TPSA112.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[[2-(4-methoxy-4-oxobutanoyl)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-(4,4-dimethyl-2,6-dioxocyclohexyl)-5-oxopentanoate
CID 6431773
4-methoxy-4-oxobutanoate
CID 6930703
2-benzoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one
CID 7285269
sodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate
CID 173414595
5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione
CID 3760153
cis-methyl (1R,5S)-5-(6-methoxy-6-oxohexanoyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 98185650
methyl (4E)-4-hydroxy-4-[2-[6-[[(2E)-2-(1-hydroxy-4-methoxy-4-oxobutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-4,4-dimethyl-6-oxocyclohexylidene]butanoate
CID 135627264
6-[[(2R,4R)-2-butanoyl-4-methoxycarbonyl-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid
CID 7426928
methyl 4-(2-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-4-hydroxybutanoate
CID 135526351
2-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7358621
N-(4-fluorophenyl)-4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexane-1-carbothioamide
CID 7241045
(2S)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioate
CID 6973613

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methoxy-4-oxobutanoyl)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoate?
The IUPAC name of 3-[[2-(4-methoxy-4-oxobutanoyl)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoate (CID 7306079) is 3-[[2-(4-methoxy-4-oxobutanoyl)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoate.
What is the SMILES notation for 3-[[2-(4-methoxy-4-oxobutanoyl)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoate?
The canonical SMILES for 3-[[2-(4-methoxy-4-oxobutanoyl)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoate is COC(=O)CCC(=O)C1C(=O)CC(C)(C)C/C1=N\CCC(=O)[O-].
What is the InChIKey of 3-[[2-(4-methoxy-4-oxobutanoyl)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoate?
The InChIKey is OXBHTLWWCDZGIQ-LICLKQGHSA-M. The full InChI is InChI=1S/C16H23NO6/c1-16(2)8-10(17-7-6-13(20)21)15(12(19)9-16)11(18)4-5-14(22)23-3/h15H,4-9H2,1-3H3,(H,20,21)/p-1/b17-10+.
What are the key properties of 3-[[2-(4-methoxy-4-oxobutanoyl)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoate?
3-[[2-(4-methoxy-4-oxobutanoyl)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoate has a molecular weight of 324.35 g/mol, XLogP of 0.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methoxy-4-oxobutanoyl)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoate is sourced from PubChem (CID 7306079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).