4,5,6-triethylcyclohex-4-en-2-yn-1-imine

C12H17N — CID 57136029

IUPAC4,5,6-triethylcyclohex-4-en-2-yn-1-imine
SMILES[H]/N=C1\C#CC(CC)=C(CC)C1CC
InChIInChI=1S/C12H17N/c1-4-9-7-8-12(13)11(6-3)10(9)5-2/h11,13H,4-6H2,1-3H3/b13-12+
InChIKeyCNBZYFMUYOXURG-OUKQBFOZSA-N
MW175.28 g/mol
LogP3.17
Rot. Bonds3

About 4,5,6-triethylcyclohex-4-en-2-yn-1-imine

4,5,6-triethylcyclohex-4-en-2-yn-1-imine (PubChem CID 57136029) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is 4,5,6-triethylcyclohex-4-en-2-yn-1-imine.

Molecular Properties

Compound Name4,5,6-triethylcyclohex-4-en-2-yn-1-imine
PubChem CID57136029
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Name4,5,6-triethylcyclohex-4-en-2-yn-1-imine
SMILES[H]/N=C1\C#CC(CC)=C(CC)C1CC
InChIInChI=1S/C12H17N/c1-4-9-7-8-12(13)11(6-3)10(9)5-2/h11,13H,4-6H2,1-3H3/b13-12+
InChIKeyCNBZYFMUYOXURG-OUKQBFOZSA-N
XLogP3.17
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-ethyl-2,5,6-trimethylhept-4-en-3-imine
CID 144523747
4-Methyl-3-propan-2-ylidenehexan-2-imine
CID 154973518
(Z)-4,5-dimethyl-3-propan-2-ylhept-3-en-2-imine
CID 177986436

Frequently Asked Questions

What is the IUPAC name of 4,5,6-triethylcyclohex-4-en-2-yn-1-imine?
The IUPAC name of 4,5,6-triethylcyclohex-4-en-2-yn-1-imine (CID 57136029) is 4,5,6-triethylcyclohex-4-en-2-yn-1-imine.
What is the SMILES notation for 4,5,6-triethylcyclohex-4-en-2-yn-1-imine?
The canonical SMILES for 4,5,6-triethylcyclohex-4-en-2-yn-1-imine is [H]/N=C1\C#CC(CC)=C(CC)C1CC.
What is the InChIKey of 4,5,6-triethylcyclohex-4-en-2-yn-1-imine?
The InChIKey is CNBZYFMUYOXURG-OUKQBFOZSA-N. The full InChI is InChI=1S/C12H17N/c1-4-9-7-8-12(13)11(6-3)10(9)5-2/h11,13H,4-6H2,1-3H3/b13-12+.
What are the key properties of 4,5,6-triethylcyclohex-4-en-2-yn-1-imine?
4,5,6-triethylcyclohex-4-en-2-yn-1-imine has a molecular weight of 175.28 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-triethylcyclohex-4-en-2-yn-1-imine is sourced from PubChem (CID 57136029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).