(3Z)-6-butyl-N-ethenyldodeca-1,3-dien-5-imine

C18H31N — CID 139332369

IUPAC(3Z)-6-butyl-N-ethenyldodeca-1,3-dien-5-imine
SMILESC=C/C=C\C(=N/C=C)C(CCCC)CCCCCC
InChIInChI=1S/C18H31N/c1-5-9-12-13-15-17(14-10-6-2)18(19-8-4)16-11-7-3/h7-8,11,16-17H,3-6,9-10,12-15H2,1-2H3/b16-11-,19-18+
InChIKeyJEOVCRHNFDTCSX-QOOZPXINSA-N
MW261.45 g/mol
LogP6.09
Rot. Bonds12

About (3Z)-6-butyl-N-ethenyldodeca-1,3-dien-5-imine

(3Z)-6-butyl-N-ethenyldodeca-1,3-dien-5-imine (PubChem CID 139332369) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is (3Z)-6-butyl-N-ethenyldodeca-1,3-dien-5-imine.

Molecular Properties

Compound Name(3Z)-6-butyl-N-ethenyldodeca-1,3-dien-5-imine
PubChem CID139332369
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name(3Z)-6-butyl-N-ethenyldodeca-1,3-dien-5-imine
SMILESC=C/C=C\C(=N/C=C)C(CCCC)CCCCCC
InChIInChI=1S/C18H31N/c1-5-9-12-13-15-17(14-10-6-2)18(19-8-4)16-11-7-3/h7-8,11,16-17H,3-6,9-10,12-15H2,1-2H3/b16-11-,19-18+
InChIKeyJEOVCRHNFDTCSX-QOOZPXINSA-N
XLogP6.09
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.45
LogP ≤ 56.09
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-6-butyl-N-ethenyldodeca-1,3-dien-5-imine?
The IUPAC name of (3Z)-6-butyl-N-ethenyldodeca-1,3-dien-5-imine (CID 139332369) is (3Z)-6-butyl-N-ethenyldodeca-1,3-dien-5-imine.
What is the SMILES notation for (3Z)-6-butyl-N-ethenyldodeca-1,3-dien-5-imine?
The canonical SMILES for (3Z)-6-butyl-N-ethenyldodeca-1,3-dien-5-imine is C=C/C=C\C(=N/C=C)C(CCCC)CCCCCC.
What is the InChIKey of (3Z)-6-butyl-N-ethenyldodeca-1,3-dien-5-imine?
The InChIKey is JEOVCRHNFDTCSX-QOOZPXINSA-N. The full InChI is InChI=1S/C18H31N/c1-5-9-12-13-15-17(14-10-6-2)18(19-8-4)16-11-7-3/h7-8,11,16-17H,3-6,9-10,12-15H2,1-2H3/b16-11-,19-18+.
What are the key properties of (3Z)-6-butyl-N-ethenyldodeca-1,3-dien-5-imine?
(3Z)-6-butyl-N-ethenyldodeca-1,3-dien-5-imine has a molecular weight of 261.45 g/mol, XLogP of 6.09, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-butyl-N-ethenyldodeca-1,3-dien-5-imine is sourced from PubChem (CID 139332369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).