ethane;2-ethenyl-6,6-dimethyl-3-(methylideneamino)cyclohex-2-en-1-one

C13H21NO — CID 144683753

IUPACethane;2-ethenyl-6,6-dimethyl-3-(methylideneamino)cyclohex-2-en-1-one
SMILESC=CC1=C(N=C)CCC(C)(C)C1=O.CC
InChIInChI=1S/C11H15NO.C2H6/c1-5-8-9(12-4)6-7-11(2,3)10(8)13;1-2/h5H,1,4,6-7H2,2-3H3;1-2H3
InChIKeyVTRNPWGWWHEPPW-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.54
Rot. Bonds2

About ethane;2-ethenyl-6,6-dimethyl-3-(methylideneamino)cyclohex-2-en-1-one

ethane;2-ethenyl-6,6-dimethyl-3-(methylideneamino)cyclohex-2-en-1-one (PubChem CID 144683753) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is ethane;2-ethenyl-6,6-dimethyl-3-(methylideneamino)cyclohex-2-en-1-one.

Molecular Properties

Compound Nameethane;2-ethenyl-6,6-dimethyl-3-(methylideneamino)cyclohex-2-en-1-one
PubChem CID144683753
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Nameethane;2-ethenyl-6,6-dimethyl-3-(methylideneamino)cyclohex-2-en-1-one
SMILESC=CC1=C(N=C)CCC(C)(C)C1=O.CC
InChIInChI=1S/C11H15NO.C2H6/c1-5-8-9(12-4)6-7-11(2,3)10(8)13;1-2/h5H,1,4,6-7H2,2-3H3;1-2H3
InChIKeyVTRNPWGWWHEPPW-UHFFFAOYSA-N
XLogP3.54
TPSA29.43 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 ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-ethenyl-6,6-dimethyl-3-(methylideneamino)cyclohex-2-en-1-one?
The IUPAC name of ethane;2-ethenyl-6,6-dimethyl-3-(methylideneamino)cyclohex-2-en-1-one (CID 144683753) is ethane;2-ethenyl-6,6-dimethyl-3-(methylideneamino)cyclohex-2-en-1-one.
What is the SMILES notation for ethane;2-ethenyl-6,6-dimethyl-3-(methylideneamino)cyclohex-2-en-1-one?
The canonical SMILES for ethane;2-ethenyl-6,6-dimethyl-3-(methylideneamino)cyclohex-2-en-1-one is C=CC1=C(N=C)CCC(C)(C)C1=O.CC.
What is the InChIKey of ethane;2-ethenyl-6,6-dimethyl-3-(methylideneamino)cyclohex-2-en-1-one?
The InChIKey is VTRNPWGWWHEPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO.C2H6/c1-5-8-9(12-4)6-7-11(2,3)10(8)13;1-2/h5H,1,4,6-7H2,2-3H3;1-2H3.
What are the key properties of ethane;2-ethenyl-6,6-dimethyl-3-(methylideneamino)cyclohex-2-en-1-one?
ethane;2-ethenyl-6,6-dimethyl-3-(methylideneamino)cyclohex-2-en-1-one has a molecular weight of 207.32 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethenyl-6,6-dimethyl-3-(methylideneamino)cyclohex-2-en-1-one is sourced from PubChem (CID 144683753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).