N-[(5E)-3-[(Z)-but-2-enyl]-4-methylidene-6-propyldeca-1,5,9-trien-2-yl]propan-2-imine

C21H33N — CID 135198904

IUPACN-[(5E)-3-[(Z)-but-2-enyl]-4-methylidene-6-propyldeca-1,5,9-trien-2-yl]propan-2-imine
SMILESC=CCC/C(=C/C(=C)C(C/C=C\C)C(=C)N=C(C)C)CCC
InChIInChI=1S/C21H33N/c1-8-11-14-20(13-10-3)16-18(6)21(15-12-9-2)19(7)22-17(4)5/h8-9,12,16,21H,1,6-7,10-11,13-15H2,2-5H3/b12-9-,20-16+
InChIKeyBOSPYSWCIXFVEJ-IDMLAMRTSA-N
MW299.50 g/mol
LogP6.81
Rot. Bonds11

About N-[(5E)-3-[(Z)-but-2-enyl]-4-methylidene-6-propyldeca-1,5,9-trien-2-yl]propan-2-imine

N-[(5E)-3-[(Z)-but-2-enyl]-4-methylidene-6-propyldeca-1,5,9-trien-2-yl]propan-2-imine (PubChem CID 135198904) has the molecular formula C21H33N and a molecular weight of 299.50 g/mol. Its IUPAC name is N-[(5E)-3-[(Z)-but-2-enyl]-4-methylidene-6-propyldeca-1,5,9-trien-2-yl]propan-2-imine.

Molecular Properties

Compound NameN-[(5E)-3-[(Z)-but-2-enyl]-4-methylidene-6-propyldeca-1,5,9-trien-2-yl]propan-2-imine
PubChem CID135198904
Molecular FormulaC21H33N
Molecular Weight299.50 g/mol
Exact Mass299.26
IUPAC NameN-[(5E)-3-[(Z)-but-2-enyl]-4-methylidene-6-propyldeca-1,5,9-trien-2-yl]propan-2-imine
SMILESC=CCC/C(=C/C(=C)C(C/C=C\C)C(=C)N=C(C)C)CCC
InChIInChI=1S/C21H33N/c1-8-11-14-20(13-10-3)16-18(6)21(15-12-9-2)19(7)22-17(4)5/h8-9,12,16,21H,1,6-7,10-11,13-15H2,2-5H3/b12-9-,20-16+
InChIKeyBOSPYSWCIXFVEJ-IDMLAMRTSA-N
XLogP6.81
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.50
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-5-butyl-1,1-difluoro-4-[(Z)-3-methylpent-1-enyl]-N-pent-1-en-2-yldec-3-en-2-imine
CID 155441645
(7Z,9Z,11E)-8-fluoro-9-methyl-N-[(Z)-pent-2-en-3-yl]-7-propan-2-yltrideca-7,9,11-trien-3-imine
CID 174349263
4-ethyl-N-[(Z)-1-(4-ethylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-3-methylheptan-2-imine
CID 118198532
N-[(3E,5Z)-4,5-dimethylnona-3,5,8-trien-3-yl]-4-methylhexan-2-imine
CID 123167041
4-Hepta-2,4-dien-4-yl-2-hept-1-en-2-yl-6-pent-4-enyl-3,4-dihydropyridine
CID 123287010
N-(3,7-dimethylocta-4,6-dien-4-yl)-4,6,6-trimethylcyclohex-2-en-1-imine
CID 123610926
(E)-5-cyclopenta-1,3-dien-1-yl-N-[(2Z,7Z)-5-ethenyl-4,6-dimethylnona-2,7-dien-3-yl]hept-5-en-2-imine
CID 126661368
(Z,5E)-5-ethylidene-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-8-methylnon-2-en-4-imine
CID 129215166
N-[(3Z,6Z,8Z)-8-methylundeca-3,6,8,10-tetraen-4-yl]heptan-2-imine
CID 130182348
(Z)-N-[(4E)-4-ethenyl-5-ethyl-2,6-dimethylhepta-2,4-dien-3-yl]-2-methylnon-7-en-4-imine
CID 132094818
N-[(2Z,5E)-5-ethenyl-7-methyl-4-methylidene-3-propylocta-2,5,7-trien-2-yl]propan-2-imine
CID 132150733
N-[(2Z,5E)-3-butyl-5-ethenyl-7-methyl-4-methylideneocta-2,5,7-trien-2-yl]propan-2-imine
CID 132150734

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-3-[(Z)-but-2-enyl]-4-methylidene-6-propyldeca-1,5,9-trien-2-yl]propan-2-imine?
The IUPAC name of N-[(5E)-3-[(Z)-but-2-enyl]-4-methylidene-6-propyldeca-1,5,9-trien-2-yl]propan-2-imine (CID 135198904) is N-[(5E)-3-[(Z)-but-2-enyl]-4-methylidene-6-propyldeca-1,5,9-trien-2-yl]propan-2-imine.
What is the SMILES notation for N-[(5E)-3-[(Z)-but-2-enyl]-4-methylidene-6-propyldeca-1,5,9-trien-2-yl]propan-2-imine?
The canonical SMILES for N-[(5E)-3-[(Z)-but-2-enyl]-4-methylidene-6-propyldeca-1,5,9-trien-2-yl]propan-2-imine is C=CCC/C(=C/C(=C)C(C/C=C\C)C(=C)N=C(C)C)CCC.
What is the InChIKey of N-[(5E)-3-[(Z)-but-2-enyl]-4-methylidene-6-propyldeca-1,5,9-trien-2-yl]propan-2-imine?
The InChIKey is BOSPYSWCIXFVEJ-IDMLAMRTSA-N. The full InChI is InChI=1S/C21H33N/c1-8-11-14-20(13-10-3)16-18(6)21(15-12-9-2)19(7)22-17(4)5/h8-9,12,16,21H,1,6-7,10-11,13-15H2,2-5H3/b12-9-,20-16+.
What are the key properties of N-[(5E)-3-[(Z)-but-2-enyl]-4-methylidene-6-propyldeca-1,5,9-trien-2-yl]propan-2-imine?
N-[(5E)-3-[(Z)-but-2-enyl]-4-methylidene-6-propyldeca-1,5,9-trien-2-yl]propan-2-imine has a molecular weight of 299.50 g/mol, XLogP of 6.81, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-3-[(Z)-but-2-enyl]-4-methylidene-6-propyldeca-1,5,9-trien-2-yl]propan-2-imine is sourced from PubChem (CID 135198904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).