methyl (1R)-5-(hexyliminomethyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

C17H27NO4 — CID 7369991

IUPACmethyl (1R)-5-(hexyliminomethyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
SMILESCCCCCC/N=C/C1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O
InChIInChI=1S/C17H27NO4/c1-5-6-7-8-9-18-11-12-13(19)10-17(2,3)14(15(12)20)16(21)22-4/h11-12,14H,5-10H2,1-4H3/b18-11+/t12?,14-/m1/s1
InChIKeyGRDAARLVKBQJGF-SNQDTTTNSA-N
MW309.41 g/mol
LogP2.61
Rot. Bonds7

About methyl (1R)-5-(hexyliminomethyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

methyl (1R)-5-(hexyliminomethyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate (PubChem CID 7369991) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl (1R)-5-(hexyliminomethyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-5-(hexyliminomethyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
PubChem CID7369991
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Namemethyl (1R)-5-(hexyliminomethyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
SMILESCCCCCC/N=C/C1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O
InChIInChI=1S/C17H27NO4/c1-5-6-7-8-9-18-11-12-13(19)10-17(2,3)14(15(12)20)16(21)22-4/h11-12,14H,5-10H2,1-4H3/b18-11+/t12?,14-/m1/s1
InChIKeyGRDAARLVKBQJGF-SNQDTTTNSA-N
XLogP2.61
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R)-5-(hexyliminomethyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate 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 (1S)-2,2-dimethyl-4,6-dioxo-5-(propyliminomethyl)cyclohexane-1-carboxylate
CID 7335067
trans-methyl (1S,5S)-2,2-dimethyl-4,6-dioxo-5-(2-phenylethyliminomethyl)cyclohexane-1-carboxylate
CID 7335078
methyl (1S)-5-[[(2S)-butan-2-yl]iminomethyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 7335074
methyl (1S)-3-(hexyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136782857
trans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 6543144
methyl (1S)-3-(butyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136780612
methyl (1S)-2-hydroxy-3-[6-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]hexyliminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136815668
6-[[(2R,4R)-2-butanoyl-4-methoxycarbonyl-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid
CID 7426928
cis-methyl (1R,5S)-5-(6-methoxy-6-oxohexanoyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 98185650
methyl (1S)-3-butanoyl-4-hexylimino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 136857035
methyl 2,2-dimethyl-4,6-dioxo-5-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexane-1-carboxylate
CID 2834777
methyl (1S)-3-(N-butyl-C-methylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136829070

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-5-(hexyliminomethyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
The IUPAC name of methyl (1R)-5-(hexyliminomethyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate (CID 7369991) is methyl (1R)-5-(hexyliminomethyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R)-5-(hexyliminomethyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R)-5-(hexyliminomethyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate is CCCCCC/N=C/C1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O.
What is the InChIKey of methyl (1R)-5-(hexyliminomethyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
The InChIKey is GRDAARLVKBQJGF-SNQDTTTNSA-N. The full InChI is InChI=1S/C17H27NO4/c1-5-6-7-8-9-18-11-12-13(19)10-17(2,3)14(15(12)20)16(21)22-4/h11-12,14H,5-10H2,1-4H3/b18-11+/t12?,14-/m1/s1.
What are the key properties of methyl (1R)-5-(hexyliminomethyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
methyl (1R)-5-(hexyliminomethyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-5-(hexyliminomethyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 7369991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).