(2E)-4-cyclobutyl-2-(dimethylaminomethylidene)cyclohexan-1-one

C13H21NO — CID 178198046

IUPAC(2E)-4-cyclobutyl-2-(dimethylaminomethylidene)cyclohexan-1-one
SMILESCN(C)/C=C1\CC(C2CCC2)CCC1=O
InChIInChI=1S/C13H21NO/c1-14(2)9-12-8-11(6-7-13(12)15)10-4-3-5-10/h9-11H,3-8H2,1-2H3/b12-9+
InChIKeyYJHFKXXULSYAFT-FMIVXFBMSA-N
MW207.32 g/mol
LogP2.60
Rot. Bonds2

About (2E)-4-cyclobutyl-2-(dimethylaminomethylidene)cyclohexan-1-one

(2E)-4-cyclobutyl-2-(dimethylaminomethylidene)cyclohexan-1-one (PubChem CID 178198046) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (2E)-4-cyclobutyl-2-(dimethylaminomethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-4-cyclobutyl-2-(dimethylaminomethylidene)cyclohexan-1-one
PubChem CID178198046
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(2E)-4-cyclobutyl-2-(dimethylaminomethylidene)cyclohexan-1-one
SMILESCN(C)/C=C1\CC(C2CCC2)CCC1=O
InChIInChI=1S/C13H21NO/c1-14(2)9-12-8-11(6-7-13(12)15)10-4-3-5-10/h9-11H,3-8H2,1-2H3/b12-9+
InChIKeyYJHFKXXULSYAFT-FMIVXFBMSA-N
XLogP2.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(dimethylaminomethylidene)-4-methylcyclohexan-1-one
CID 63706279
(2E)-2-(dimethylaminomethylidene)-4-ethylcyclohexan-1-one
CID 164643569
(2E)-2-(dimethylaminomethylidene)-4-prop-2-enylcyclohexane-1,3-dione
CID 66669177
2-(dimethylaminomethylidene)-5-propylcyclopentan-1-one
CID 126749420
(6E)-2-tert-butyl-6-(dimethylaminomethylidene)cyclohexan-1-one
CID 67096124
1-benzyl-7-(dimethylaminomethylidene)-3,4,4a,5,8,8a-hexahydro-2H-quinolin-6-one
CID 70585087
(6E)-6-(dimethylaminomethylidene)-1,4-dioxecan-7-one
CID 121354291
(3aR,4E,7aR)-4-ethylidene-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one
CID 10964857
3-cyclohexylcyclopentan-1-one
CID 11105726
(3Z)-3-(hydroxymethylidene)-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one
CID 82371844
methyl 3-(dimethylaminomethylidene)-2-oxocycloheptane-1-carboxylate
CID 67095895
6-(dimethylaminomethylidene)-1,4-dioxonan-7-one
CID 91362678

Frequently Asked Questions

What is the IUPAC name of (2E)-4-cyclobutyl-2-(dimethylaminomethylidene)cyclohexan-1-one?
The IUPAC name of (2E)-4-cyclobutyl-2-(dimethylaminomethylidene)cyclohexan-1-one (CID 178198046) is (2E)-4-cyclobutyl-2-(dimethylaminomethylidene)cyclohexan-1-one.
What is the SMILES notation for (2E)-4-cyclobutyl-2-(dimethylaminomethylidene)cyclohexan-1-one?
The canonical SMILES for (2E)-4-cyclobutyl-2-(dimethylaminomethylidene)cyclohexan-1-one is CN(C)/C=C1\CC(C2CCC2)CCC1=O.
What is the InChIKey of (2E)-4-cyclobutyl-2-(dimethylaminomethylidene)cyclohexan-1-one?
The InChIKey is YJHFKXXULSYAFT-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H21NO/c1-14(2)9-12-8-11(6-7-13(12)15)10-4-3-5-10/h9-11H,3-8H2,1-2H3/b12-9+.
What are the key properties of (2E)-4-cyclobutyl-2-(dimethylaminomethylidene)cyclohexan-1-one?
(2E)-4-cyclobutyl-2-(dimethylaminomethylidene)cyclohexan-1-one has a molecular weight of 207.32 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-cyclobutyl-2-(dimethylaminomethylidene)cyclohexan-1-one is sourced from PubChem (CID 178198046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).