N-ethyl-4-(3,5,8-trimethylcyclooct-3-en-1-yl)butan-1-imine

C17H31N — CID 123359959

IUPACN-ethyl-4-(3,5,8-trimethylcyclooct-3-en-1-yl)butan-1-imine
SMILESCC/N=C/CCCC1CC(C)=CC(C)CCC1C
InChIInChI=1S/C17H31N/c1-5-18-11-7-6-8-17-13-15(3)12-14(2)9-10-16(17)4/h11-12,14,16-17H,5-10,13H2,1-4H3/b15-12?,18-11+
InChIKeyZISKDAYYBAPDQO-OXNSUKEXSA-N
MW249.44 g/mol
LogP5.27
Rot. Bonds5

About N-ethyl-4-(3,5,8-trimethylcyclooct-3-en-1-yl)butan-1-imine

N-ethyl-4-(3,5,8-trimethylcyclooct-3-en-1-yl)butan-1-imine (PubChem CID 123359959) has the molecular formula C17H31N and a molecular weight of 249.44 g/mol. Its IUPAC name is N-ethyl-4-(3,5,8-trimethylcyclooct-3-en-1-yl)butan-1-imine.

Molecular Properties

Compound NameN-ethyl-4-(3,5,8-trimethylcyclooct-3-en-1-yl)butan-1-imine
PubChem CID123359959
Molecular FormulaC17H31N
Molecular Weight249.44 g/mol
Exact Mass249.25
IUPAC NameN-ethyl-4-(3,5,8-trimethylcyclooct-3-en-1-yl)butan-1-imine
SMILESCC/N=C/CCCC1CC(C)=CC(C)CCC1C
InChIInChI=1S/C17H31N/c1-5-18-11-7-6-8-17-13-15(3)12-14(2)9-10-16(17)4/h11-12,14,16-17H,5-10,13H2,1-4H3/b15-12?,18-11+
InChIKeyZISKDAYYBAPDQO-OXNSUKEXSA-N
XLogP5.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.44
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(3,5,8-trimethylcyclooct-3-en-1-yl)butan-1-imine?
The IUPAC name of N-ethyl-4-(3,5,8-trimethylcyclooct-3-en-1-yl)butan-1-imine (CID 123359959) is N-ethyl-4-(3,5,8-trimethylcyclooct-3-en-1-yl)butan-1-imine.
What is the SMILES notation for N-ethyl-4-(3,5,8-trimethylcyclooct-3-en-1-yl)butan-1-imine?
The canonical SMILES for N-ethyl-4-(3,5,8-trimethylcyclooct-3-en-1-yl)butan-1-imine is CC/N=C/CCCC1CC(C)=CC(C)CCC1C.
What is the InChIKey of N-ethyl-4-(3,5,8-trimethylcyclooct-3-en-1-yl)butan-1-imine?
The InChIKey is ZISKDAYYBAPDQO-OXNSUKEXSA-N. The full InChI is InChI=1S/C17H31N/c1-5-18-11-7-6-8-17-13-15(3)12-14(2)9-10-16(17)4/h11-12,14,16-17H,5-10,13H2,1-4H3/b15-12?,18-11+.
What are the key properties of N-ethyl-4-(3,5,8-trimethylcyclooct-3-en-1-yl)butan-1-imine?
N-ethyl-4-(3,5,8-trimethylcyclooct-3-en-1-yl)butan-1-imine has a molecular weight of 249.44 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(3,5,8-trimethylcyclooct-3-en-1-yl)butan-1-imine is sourced from PubChem (CID 123359959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).