(3Z)-N-ethenyl-6-hexyl-6-methyldodeca-1,3-dien-5-imine

C21H37N — CID 138502761

IUPAC(3Z)-N-ethenyl-6-hexyl-6-methyldodeca-1,3-dien-5-imine
SMILESC=C/C=C\C(=N/C=C)C(C)(CCCCCC)CCCCCC
InChIInChI=1S/C21H37N/c1-6-10-13-15-18-21(5,19-16-14-11-7-2)20(22-9-4)17-12-8-3/h8-9,12,17H,3-4,6-7,10-11,13-16,18-19H2,1-2,5H3/b17-12-,22-20+
InChIKeyAZHHCWIAUYLTPY-RORPNGENSA-N
MW303.53 g/mol
LogP7.26
Rot. Bonds14

About (3Z)-N-ethenyl-6-hexyl-6-methyldodeca-1,3-dien-5-imine

(3Z)-N-ethenyl-6-hexyl-6-methyldodeca-1,3-dien-5-imine (PubChem CID 138502761) has the molecular formula C21H37N and a molecular weight of 303.53 g/mol. Its IUPAC name is (3Z)-N-ethenyl-6-hexyl-6-methyldodeca-1,3-dien-5-imine.

Molecular Properties

Compound Name(3Z)-N-ethenyl-6-hexyl-6-methyldodeca-1,3-dien-5-imine
PubChem CID138502761
Molecular FormulaC21H37N
Molecular Weight303.53 g/mol
Exact Mass303.29
IUPAC Name(3Z)-N-ethenyl-6-hexyl-6-methyldodeca-1,3-dien-5-imine
SMILESC=C/C=C\C(=N/C=C)C(C)(CCCCCC)CCCCCC
InChIInChI=1S/C21H37N/c1-6-10-13-15-18-21(5,19-16-14-11-7-2)20(22-9-4)17-12-8-3/h8-9,12,17H,3-4,6-7,10-11,13-16,18-19H2,1-2,5H3/b17-12-,22-20+
InChIKeyAZHHCWIAUYLTPY-RORPNGENSA-N
XLogP7.26
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.53
LogP ≤ 57.26
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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Related Compounds

(3Z)-N-ethenyl-6-pentyldodeca-1,3-dien-5-imine
CID 170061142
(3Z,5Z)-7-butyl-7-methyltetradeca-1,3,5-trien-6-amine
CID 167179405
(3E)-5,5-dimethylundeca-1,3-diene
CID 46919509
(3Z,5Z)-5-ethylidenedodeca-1,3-diene
CID 143713569
(E)-N,9-bis(ethenyl)-10-hexyl-10-methylhexadec-8-en-8-amine
CID 146578029
(2Z)-3-butyl-N-ethenyl-3-methyl-2-prop-2-enylideneheptan-1-imine
CID 129033725
2-hexyl-2-methyldecanoic acid
CID 86051716
2-decyl-2-methyltetradecanoic acid
CID 611890
2-decyl-2-methylicosanoic acid
CID 174997379
methane;(3Z)-5-methylidenedeca-1,3-diene
CID 142806939
4,4-difluoro-3-methylidenetridec-1-ene
CID 135010777
N-[(1Z)-buta-1,3-dienyl]-4-hexylundec-1-en-3-imine
CID 138554241

Frequently Asked Questions

What is the IUPAC name of (3Z)-N-ethenyl-6-hexyl-6-methyldodeca-1,3-dien-5-imine?
The IUPAC name of (3Z)-N-ethenyl-6-hexyl-6-methyldodeca-1,3-dien-5-imine (CID 138502761) is (3Z)-N-ethenyl-6-hexyl-6-methyldodeca-1,3-dien-5-imine.
What is the SMILES notation for (3Z)-N-ethenyl-6-hexyl-6-methyldodeca-1,3-dien-5-imine?
The canonical SMILES for (3Z)-N-ethenyl-6-hexyl-6-methyldodeca-1,3-dien-5-imine is C=C/C=C\C(=N/C=C)C(C)(CCCCCC)CCCCCC.
What is the InChIKey of (3Z)-N-ethenyl-6-hexyl-6-methyldodeca-1,3-dien-5-imine?
The InChIKey is AZHHCWIAUYLTPY-RORPNGENSA-N. The full InChI is InChI=1S/C21H37N/c1-6-10-13-15-18-21(5,19-16-14-11-7-2)20(22-9-4)17-12-8-3/h8-9,12,17H,3-4,6-7,10-11,13-16,18-19H2,1-2,5H3/b17-12-,22-20+.
What are the key properties of (3Z)-N-ethenyl-6-hexyl-6-methyldodeca-1,3-dien-5-imine?
(3Z)-N-ethenyl-6-hexyl-6-methyldodeca-1,3-dien-5-imine has a molecular weight of 303.53 g/mol, XLogP of 7.26, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-ethenyl-6-hexyl-6-methyldodeca-1,3-dien-5-imine is sourced from PubChem (CID 138502761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).