3-ethyl-N-ethynyl-2,2,6-trimethyloct-7-en-4-imine

C15H25N — CID 137412467

IUPAC3-ethyl-N-ethynyl-2,2,6-trimethyloct-7-en-4-imine
SMILESC#C/N=C(\CC(C)C=C)C(CC)C(C)(C)C
InChIInChI=1S/C15H25N/c1-8-12(4)11-14(16-10-3)13(9-2)15(5,6)7/h3,8,12-13H,1,9,11H2,2,4-7H3/b16-14+
InChIKeyHMXZDBWBMKLMKU-JQIJEIRASA-N
MW219.37 g/mol
LogP4.30
Rot. Bonds5

About 3-ethyl-N-ethynyl-2,2,6-trimethyloct-7-en-4-imine

3-ethyl-N-ethynyl-2,2,6-trimethyloct-7-en-4-imine (PubChem CID 137412467) has the molecular formula C15H25N and a molecular weight of 219.37 g/mol. Its IUPAC name is 3-ethyl-N-ethynyl-2,2,6-trimethyloct-7-en-4-imine.

Molecular Properties

Compound Name3-ethyl-N-ethynyl-2,2,6-trimethyloct-7-en-4-imine
PubChem CID137412467
Molecular FormulaC15H25N
Molecular Weight219.37 g/mol
Exact Mass219.20
IUPAC Name3-ethyl-N-ethynyl-2,2,6-trimethyloct-7-en-4-imine
SMILESC#C/N=C(\CC(C)C=C)C(CC)C(C)(C)C
InChIInChI=1S/C15H25N/c1-8-12(4)11-14(16-10-3)13(9-2)15(5,6)7/h3,8,12-13H,1,9,11H2,2,4-7H3/b16-14+
InChIKeyHMXZDBWBMKLMKU-JQIJEIRASA-N
XLogP4.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-ethynyl-2,2,6-trimethyloct-7-en-4-imine?
The IUPAC name of 3-ethyl-N-ethynyl-2,2,6-trimethyloct-7-en-4-imine (CID 137412467) is 3-ethyl-N-ethynyl-2,2,6-trimethyloct-7-en-4-imine.
What is the SMILES notation for 3-ethyl-N-ethynyl-2,2,6-trimethyloct-7-en-4-imine?
The canonical SMILES for 3-ethyl-N-ethynyl-2,2,6-trimethyloct-7-en-4-imine is C#C/N=C(\CC(C)C=C)C(CC)C(C)(C)C.
What is the InChIKey of 3-ethyl-N-ethynyl-2,2,6-trimethyloct-7-en-4-imine?
The InChIKey is HMXZDBWBMKLMKU-JQIJEIRASA-N. The full InChI is InChI=1S/C15H25N/c1-8-12(4)11-14(16-10-3)13(9-2)15(5,6)7/h3,8,12-13H,1,9,11H2,2,4-7H3/b16-14+.
What are the key properties of 3-ethyl-N-ethynyl-2,2,6-trimethyloct-7-en-4-imine?
3-ethyl-N-ethynyl-2,2,6-trimethyloct-7-en-4-imine has a molecular weight of 219.37 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-ethynyl-2,2,6-trimethyloct-7-en-4-imine is sourced from PubChem (CID 137412467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).