N-(3-ethoxybutyl)-3,7-dimethyloct-6-en-1-imine

C16H31NO — CID 138518948

IUPACN-(3-ethoxybutyl)-3,7-dimethyloct-6-en-1-imine
SMILESCCOC(C)CC/N=C/CC(C)CCC=C(C)C
InChIInChI=1S/C16H31NO/c1-6-18-16(5)11-13-17-12-10-15(4)9-7-8-14(2)3/h8,12,15-16H,6-7,9-11,13H2,1-5H3/b17-12+
InChIKeyQVNGIOXMDFTWCD-SFQUDFHCSA-N
MW253.43 g/mol
LogP4.64
Rot. Bonds10

About N-(3-ethoxybutyl)-3,7-dimethyloct-6-en-1-imine

N-(3-ethoxybutyl)-3,7-dimethyloct-6-en-1-imine (PubChem CID 138518948) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is N-(3-ethoxybutyl)-3,7-dimethyloct-6-en-1-imine.

Molecular Properties

Compound NameN-(3-ethoxybutyl)-3,7-dimethyloct-6-en-1-imine
PubChem CID138518948
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC NameN-(3-ethoxybutyl)-3,7-dimethyloct-6-en-1-imine
SMILESCCOC(C)CC/N=C/CC(C)CCC=C(C)C
InChIInChI=1S/C16H31NO/c1-6-18-16(5)11-13-17-12-10-15(4)9-7-8-14(2)3/h8,12,15-16H,6-7,9-11,13H2,1-5H3/b17-12+
InChIKeyQVNGIOXMDFTWCD-SFQUDFHCSA-N
XLogP4.64
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 54.64
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxybutyl)-3,7-dimethyloct-6-en-1-imine?
The IUPAC name of N-(3-ethoxybutyl)-3,7-dimethyloct-6-en-1-imine (CID 138518948) is N-(3-ethoxybutyl)-3,7-dimethyloct-6-en-1-imine.
What is the SMILES notation for N-(3-ethoxybutyl)-3,7-dimethyloct-6-en-1-imine?
The canonical SMILES for N-(3-ethoxybutyl)-3,7-dimethyloct-6-en-1-imine is CCOC(C)CC/N=C/CC(C)CCC=C(C)C.
What is the InChIKey of N-(3-ethoxybutyl)-3,7-dimethyloct-6-en-1-imine?
The InChIKey is QVNGIOXMDFTWCD-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H31NO/c1-6-18-16(5)11-13-17-12-10-15(4)9-7-8-14(2)3/h8,12,15-16H,6-7,9-11,13H2,1-5H3/b17-12+.
What are the key properties of N-(3-ethoxybutyl)-3,7-dimethyloct-6-en-1-imine?
N-(3-ethoxybutyl)-3,7-dimethyloct-6-en-1-imine has a molecular weight of 253.43 g/mol, XLogP of 4.64, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxybutyl)-3,7-dimethyloct-6-en-1-imine is sourced from PubChem (CID 138518948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).