5-ethylhept-4-en-6-yn-2-imine

C9H13N — CID 123648683

IUPAC5-ethylhept-4-en-6-yn-2-imine
SMILES[H]/N=C(\C)CC=C(C#C)CC
InChIInChI=1S/C9H13N/c1-4-9(5-2)7-6-8(3)10/h1,7,10H,5-6H2,2-3H3/b9-7?,10-8+
InChIKeyKGUAPCWMMFPFBR-LSVQJBSPSA-N
MW135.21 g/mol
LogP2.39
Rot. Bonds3

About 5-ethylhept-4-en-6-yn-2-imine

5-ethylhept-4-en-6-yn-2-imine (PubChem CID 123648683) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 5-ethylhept-4-en-6-yn-2-imine.

Molecular Properties

Compound Name5-ethylhept-4-en-6-yn-2-imine
PubChem CID123648683
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name5-ethylhept-4-en-6-yn-2-imine
SMILES[H]/N=C(\C)CC=C(C#C)CC
InChIInChI=1S/C9H13N/c1-4-9(5-2)7-6-8(3)10/h1,7,10H,5-6H2,2-3H3/b9-7?,10-8+
InChIKeyKGUAPCWMMFPFBR-LSVQJBSPSA-N
XLogP2.39
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.39
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'}

Analyze 5-ethylhept-4-en-6-yn-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-4-ethylidene-2-fluorohept-5-yn-3-imine
CID 123211965
(Z)-3-methylhept-3-en-2-imine
CID 90869422
2-Methylhept-2-en-4-imine
CID 91215600
(3E)-3,6-dimethylhepta-3,6-diene-2,5-diimine
CID 91336852
3,6-Dimethylhepta-3,6-dien-2-imine
CID 91523155
6-Methylhept-5-en-2-imine
CID 117688979
6,10-Dimethylundeca-5,9-dien-2-imine
CID 123213234
7,11-Dimethyltrideca-5,6,10-trien-2-imine
CID 123257034
2-Methylocta-1,4-dien-6-yn-3-imine
CID 123433130
(2Z)-5-methylocta-2,5-dien-4-imine
CID 123441030
6-(2-Ethynylbut-2-enylidene)-4-methylcyclohexa-2,4-dien-1-imine
CID 123452584
5-Methylhept-4-en-3-imine
CID 123462631

Frequently Asked Questions

What is the IUPAC name of 5-ethylhept-4-en-6-yn-2-imine?
The IUPAC name of 5-ethylhept-4-en-6-yn-2-imine (CID 123648683) is 5-ethylhept-4-en-6-yn-2-imine.
What is the SMILES notation for 5-ethylhept-4-en-6-yn-2-imine?
The canonical SMILES for 5-ethylhept-4-en-6-yn-2-imine is [H]/N=C(\C)CC=C(C#C)CC.
What is the InChIKey of 5-ethylhept-4-en-6-yn-2-imine?
The InChIKey is KGUAPCWMMFPFBR-LSVQJBSPSA-N. The full InChI is InChI=1S/C9H13N/c1-4-9(5-2)7-6-8(3)10/h1,7,10H,5-6H2,2-3H3/b9-7?,10-8+.
What are the key properties of 5-ethylhept-4-en-6-yn-2-imine?
5-ethylhept-4-en-6-yn-2-imine has a molecular weight of 135.21 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylhept-4-en-6-yn-2-imine is sourced from PubChem (CID 123648683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).