N-[(Z)-dodec-2-en-2-yl]but-3-yn-2-imine

C16H27N — CID 118281597

IUPACN-[(Z)-dodec-2-en-2-yl]but-3-yn-2-imine
SMILESC#C/C(C)=N/C(C)=C\CCCCCCCCC
InChIInChI=1S/C16H27N/c1-5-7-8-9-10-11-12-13-14-16(4)17-15(3)6-2/h2,14H,5,7-13H2,1,3-4H3/b16-14-,17-15+
InChIKeyHENPFZNCFQGGOP-QUDUTFMFSA-N
MW233.40 g/mol
LogP5.12
Rot. Bonds9

About N-[(Z)-dodec-2-en-2-yl]but-3-yn-2-imine

N-[(Z)-dodec-2-en-2-yl]but-3-yn-2-imine (PubChem CID 118281597) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is N-[(Z)-dodec-2-en-2-yl]but-3-yn-2-imine.

Molecular Properties

Compound NameN-[(Z)-dodec-2-en-2-yl]but-3-yn-2-imine
PubChem CID118281597
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC NameN-[(Z)-dodec-2-en-2-yl]but-3-yn-2-imine
SMILESC#C/C(C)=N/C(C)=C\CCCCCCCCC
InChIInChI=1S/C16H27N/c1-5-7-8-9-10-11-12-13-14-16(4)17-15(3)6-2/h2,14H,5,7-13H2,1,3-4H3/b16-14-,17-15+
InChIKeyHENPFZNCFQGGOP-QUDUTFMFSA-N
XLogP5.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500233.40
LogP ≤ 55.12
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-dodec-2-en-2-yl]but-3-yn-2-imine?
The IUPAC name of N-[(Z)-dodec-2-en-2-yl]but-3-yn-2-imine (CID 118281597) is N-[(Z)-dodec-2-en-2-yl]but-3-yn-2-imine.
What is the SMILES notation for N-[(Z)-dodec-2-en-2-yl]but-3-yn-2-imine?
The canonical SMILES for N-[(Z)-dodec-2-en-2-yl]but-3-yn-2-imine is C#C/C(C)=N/C(C)=C\CCCCCCCCC.
What is the InChIKey of N-[(Z)-dodec-2-en-2-yl]but-3-yn-2-imine?
The InChIKey is HENPFZNCFQGGOP-QUDUTFMFSA-N. The full InChI is InChI=1S/C16H27N/c1-5-7-8-9-10-11-12-13-14-16(4)17-15(3)6-2/h2,14H,5,7-13H2,1,3-4H3/b16-14-,17-15+.
What are the key properties of N-[(Z)-dodec-2-en-2-yl]but-3-yn-2-imine?
N-[(Z)-dodec-2-en-2-yl]but-3-yn-2-imine has a molecular weight of 233.40 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-dodec-2-en-2-yl]but-3-yn-2-imine is sourced from PubChem (CID 118281597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).