5-[2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]ethylimino]-3,3-dimethylcyclohexan-1-one

C18H28N2O2 — CID 3989585

IUPAC5-[2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]ethylimino]-3,3-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)C/C(=N\CC/N=C2\CC(=O)CC(C)(C)C2)C1
InChIInChI=1S/C18H28N2O2/c1-17(2)9-13(7-15(21)11-17)19-5-6-20-14-8-16(22)12-18(3,4)10-14/h5-12H2,1-4H3/b19-13+,20-14+
InChIKeyNVMAFHIYDQZEIN-IWGRKNQJSA-N
MW304.43 g/mol
LogP3.43
Rot. Bonds3

About 5-[2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]ethylimino]-3,3-dimethylcyclohexan-1-one

5-[2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]ethylimino]-3,3-dimethylcyclohexan-1-one (PubChem CID 3989585) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 5-[2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]ethylimino]-3,3-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name5-[2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]ethylimino]-3,3-dimethylcyclohexan-1-one
PubChem CID3989585
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name5-[2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]ethylimino]-3,3-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)C/C(=N\CC/N=C2\CC(=O)CC(C)(C)C2)C1
InChIInChI=1S/C18H28N2O2/c1-17(2)9-13(7-15(21)11-17)19-5-6-20-14-8-16(22)12-18(3,4)10-14/h5-12H2,1-4H3/b19-13+,20-14+
InChIKeyNVMAFHIYDQZEIN-IWGRKNQJSA-N
XLogP3.43
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]ethylimino]-3,3-dimethylcyclohexan-1-one?
The IUPAC name of 5-[2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]ethylimino]-3,3-dimethylcyclohexan-1-one (CID 3989585) is 5-[2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]ethylimino]-3,3-dimethylcyclohexan-1-one.
What is the SMILES notation for 5-[2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]ethylimino]-3,3-dimethylcyclohexan-1-one?
The canonical SMILES for 5-[2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]ethylimino]-3,3-dimethylcyclohexan-1-one is CC1(C)CC(=O)C/C(=N\CC/N=C2\CC(=O)CC(C)(C)C2)C1.
What is the InChIKey of 5-[2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]ethylimino]-3,3-dimethylcyclohexan-1-one?
The InChIKey is NVMAFHIYDQZEIN-IWGRKNQJSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-17(2)9-13(7-15(21)11-17)19-5-6-20-14-8-16(22)12-18(3,4)10-14/h5-12H2,1-4H3/b19-13+,20-14+.
What are the key properties of 5-[2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]ethylimino]-3,3-dimethylcyclohexan-1-one?
5-[2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]ethylimino]-3,3-dimethylcyclohexan-1-one has a molecular weight of 304.43 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3,3-dimethyl-5-oxocyclohexylidene)amino]ethylimino]-3,3-dimethylcyclohexan-1-one is sourced from PubChem (CID 3989585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).