4-butyl-N-[(1Z)-2-ethenylcycloocten-1-yl]-4-methyldec-1-en-3-imine

C25H43N — CID 167040697

IUPAC4-butyl-N-[(1Z)-2-ethenylcycloocten-1-yl]-4-methyldec-1-en-3-imine
SMILESC=C/C1=C(\N=C(/C=C)C(C)(CCCC)CCCCCC)CCCCCC1
InChIInChI=1S/C25H43N/c1-6-10-12-17-21-25(5,20-11-7-2)24(9-4)26-23-19-16-14-13-15-18-22(23)8-3/h8-9H,3-4,6-7,10-21H2,1-2,5H3/b23-22+,26-24+
InChIKeyJLCQXBPUFKSIAY-UEZPFBRLSA-N
MW357.63 g/mol
LogP8.57
Rot. Bonds12

About 4-butyl-N-[(1Z)-2-ethenylcycloocten-1-yl]-4-methyldec-1-en-3-imine

4-butyl-N-[(1Z)-2-ethenylcycloocten-1-yl]-4-methyldec-1-en-3-imine (PubChem CID 167040697) has the molecular formula C25H43N and a molecular weight of 357.63 g/mol. Its IUPAC name is 4-butyl-N-[(1Z)-2-ethenylcycloocten-1-yl]-4-methyldec-1-en-3-imine.

Molecular Properties

Compound Name4-butyl-N-[(1Z)-2-ethenylcycloocten-1-yl]-4-methyldec-1-en-3-imine
PubChem CID167040697
Molecular FormulaC25H43N
Molecular Weight357.63 g/mol
Exact Mass357.34
IUPAC Name4-butyl-N-[(1Z)-2-ethenylcycloocten-1-yl]-4-methyldec-1-en-3-imine
SMILESC=C/C1=C(\N=C(/C=C)C(C)(CCCC)CCCCCC)CCCCCC1
InChIInChI=1S/C25H43N/c1-6-10-12-17-21-25(5,20-11-7-2)24(9-4)26-23-19-16-14-13-15-18-22(23)8-3/h8-9H,3-4,6-7,10-21H2,1-2,5H3/b23-22+,26-24+
InChIKeyJLCQXBPUFKSIAY-UEZPFBRLSA-N
XLogP8.57
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.63
LogP ≤ 58.57
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[(1Z)-2-ethenylcycloocten-1-yl]-4-methyldec-1-en-3-imine?
The IUPAC name of 4-butyl-N-[(1Z)-2-ethenylcycloocten-1-yl]-4-methyldec-1-en-3-imine (CID 167040697) is 4-butyl-N-[(1Z)-2-ethenylcycloocten-1-yl]-4-methyldec-1-en-3-imine.
What is the SMILES notation for 4-butyl-N-[(1Z)-2-ethenylcycloocten-1-yl]-4-methyldec-1-en-3-imine?
The canonical SMILES for 4-butyl-N-[(1Z)-2-ethenylcycloocten-1-yl]-4-methyldec-1-en-3-imine is C=C/C1=C(\N=C(/C=C)C(C)(CCCC)CCCCCC)CCCCCC1.
What is the InChIKey of 4-butyl-N-[(1Z)-2-ethenylcycloocten-1-yl]-4-methyldec-1-en-3-imine?
The InChIKey is JLCQXBPUFKSIAY-UEZPFBRLSA-N. The full InChI is InChI=1S/C25H43N/c1-6-10-12-17-21-25(5,20-11-7-2)24(9-4)26-23-19-16-14-13-15-18-22(23)8-3/h8-9H,3-4,6-7,10-21H2,1-2,5H3/b23-22+,26-24+.
What are the key properties of 4-butyl-N-[(1Z)-2-ethenylcycloocten-1-yl]-4-methyldec-1-en-3-imine?
4-butyl-N-[(1Z)-2-ethenylcycloocten-1-yl]-4-methyldec-1-en-3-imine has a molecular weight of 357.63 g/mol, XLogP of 8.57, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[(1Z)-2-ethenylcycloocten-1-yl]-4-methyldec-1-en-3-imine is sourced from PubChem (CID 167040697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).