4-imino-2,5,6-trimethyl-3-[(E)-3-methylhex-2-enyl]cyclohex-2-en-1-one

C16H25NO — CID 163456522

IUPAC4-imino-2,5,6-trimethyl-3-[(E)-3-methylhex-2-enyl]cyclohex-2-en-1-one
SMILES[H]/N=C1/C(C/C=C(\C)CCC)=C(C)C(=O)C(C)C1C
InChIInChI=1S/C16H25NO/c1-6-7-10(2)8-9-14-13(5)16(18)12(4)11(3)15(14)17/h8,11-12,17H,6-7,9H2,1-5H3/b10-8+,17-15+
InChIKeyBKZCKIPGANAZKX-ARBZGMGISA-N
MW247.38 g/mol
LogP4.31
Rot. Bonds4

About 4-imino-2,5,6-trimethyl-3-[(E)-3-methylhex-2-enyl]cyclohex-2-en-1-one

4-imino-2,5,6-trimethyl-3-[(E)-3-methylhex-2-enyl]cyclohex-2-en-1-one (PubChem CID 163456522) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 4-imino-2,5,6-trimethyl-3-[(E)-3-methylhex-2-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-imino-2,5,6-trimethyl-3-[(E)-3-methylhex-2-enyl]cyclohex-2-en-1-one
PubChem CID163456522
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name4-imino-2,5,6-trimethyl-3-[(E)-3-methylhex-2-enyl]cyclohex-2-en-1-one
SMILES[H]/N=C1/C(C/C=C(\C)CCC)=C(C)C(=O)C(C)C1C
InChIInChI=1S/C16H25NO/c1-6-7-10(2)8-9-14-13(5)16(18)12(4)11(3)15(14)17/h8,11-12,17H,6-7,9H2,1-5H3/b10-8+,17-15+
InChIKeyBKZCKIPGANAZKX-ARBZGMGISA-N
XLogP4.31
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Di-t-butyl-1,4-benzoquinonimine
CID 129745327
Diethylbenzoquinonimine
CID 129850744
(1R,3E,7E,11S)-12-diazo-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7,14-trien-13-one
CID 11522035
2,6-Diisopropyl-4-iminocyclohexa-2,5-dien-1-one
CID 129747366
[2-(6-Oxocyclohexa-2,4-dien-1-yl)cyclohexylidene]azanium
CID 135015036
Ethylmethylbenzoquinoneimine
CID 166174992
4-Imino-2,6-dimethylcyclohex-2-en-1-one
CID 178244250
4-Iminobicyclo[4.2.0]oct-5-en-7-one
CID 57029178
4,6-Diimino-3,5-dimethylcyclohex-2-en-1-one
CID 57207871
3-Imino-5,5-dimethyl-2-(3,6,7-trimethylideneundeca-4,8,10-trien-2-yl)cyclohexan-1-one
CID 90711489
(9E,12E)-13-ethyl-8-imino-4,9,10,15-tetramethyl-5-(3-methylbut-1-en-2-yl)hexadeca-9,12-dien-2-one
CID 90875133
2-Imino-6-methyldec-8-en-3-one
CID 90885707

Frequently Asked Questions

What is the IUPAC name of 4-imino-2,5,6-trimethyl-3-[(E)-3-methylhex-2-enyl]cyclohex-2-en-1-one?
The IUPAC name of 4-imino-2,5,6-trimethyl-3-[(E)-3-methylhex-2-enyl]cyclohex-2-en-1-one (CID 163456522) is 4-imino-2,5,6-trimethyl-3-[(E)-3-methylhex-2-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for 4-imino-2,5,6-trimethyl-3-[(E)-3-methylhex-2-enyl]cyclohex-2-en-1-one?
The canonical SMILES for 4-imino-2,5,6-trimethyl-3-[(E)-3-methylhex-2-enyl]cyclohex-2-en-1-one is [H]/N=C1/C(C/C=C(\C)CCC)=C(C)C(=O)C(C)C1C.
What is the InChIKey of 4-imino-2,5,6-trimethyl-3-[(E)-3-methylhex-2-enyl]cyclohex-2-en-1-one?
The InChIKey is BKZCKIPGANAZKX-ARBZGMGISA-N. The full InChI is InChI=1S/C16H25NO/c1-6-7-10(2)8-9-14-13(5)16(18)12(4)11(3)15(14)17/h8,11-12,17H,6-7,9H2,1-5H3/b10-8+,17-15+.
What are the key properties of 4-imino-2,5,6-trimethyl-3-[(E)-3-methylhex-2-enyl]cyclohex-2-en-1-one?
4-imino-2,5,6-trimethyl-3-[(E)-3-methylhex-2-enyl]cyclohex-2-en-1-one has a molecular weight of 247.38 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-2,5,6-trimethyl-3-[(E)-3-methylhex-2-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 163456522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).