[(6Z,15Z,18E)-11-[(Z)-dec-4-enyl]henicosa-6,15,18-trien-10-yl] (E)-4-(dimethylamino)but-2-enoate

C37H65NO2 — CID 166796278

IUPAC[(6Z,15Z,18E)-11-[(Z)-dec-4-enyl]henicosa-6,15,18-trien-10-yl] (E)-4-(dimethylamino)but-2-enoate
SMILESCC/C=C/C/C=C\CCCC(CCC/C=C\CCCCC)C(CC/C=C\CCCCC)OC(=O)/C=C/CN(C)C
InChIInChI=1S/C37H65NO2/c1-6-9-12-15-18-21-23-26-30-35(31-27-24-22-19-16-13-10-7-2)36(32-28-25-20-17-14-11-8-3)40-37(39)33-29-34-38(4)5/h9,12,18-22,25,29,33,35-36H,6-8,10-11,13-17,23-24,26-28,30-32,34H2,1-5H3/b12-9+,21-18-,22-19-,25-20-,33-29+
InChIKeyFZRSOWPOIJXGIY-OAAPECGNSA-N
MW555.93 g/mol
LogP10.94
Rot. Bonds27

About [(6Z,15Z,18E)-11-[(Z)-dec-4-enyl]henicosa-6,15,18-trien-10-yl] (E)-4-(dimethylamino)but-2-enoate

[(6Z,15Z,18E)-11-[(Z)-dec-4-enyl]henicosa-6,15,18-trien-10-yl] (E)-4-(dimethylamino)but-2-enoate (PubChem CID 166796278) has the molecular formula C37H65NO2 and a molecular weight of 555.93 g/mol. Its IUPAC name is [(6Z,15Z,18E)-11-[(Z)-dec-4-enyl]henicosa-6,15,18-trien-10-yl] (E)-4-(dimethylamino)but-2-enoate.

Molecular Properties

Compound Name[(6Z,15Z,18E)-11-[(Z)-dec-4-enyl]henicosa-6,15,18-trien-10-yl] (E)-4-(dimethylamino)but-2-enoate
PubChem CID166796278
Molecular FormulaC37H65NO2
Molecular Weight555.93 g/mol
Exact Mass555.50
IUPAC Name[(6Z,15Z,18E)-11-[(Z)-dec-4-enyl]henicosa-6,15,18-trien-10-yl] (E)-4-(dimethylamino)but-2-enoate
SMILESCC/C=C/C/C=C\CCCC(CCC/C=C\CCCCC)C(CC/C=C\CCCCC)OC(=O)/C=C/CN(C)C
InChIInChI=1S/C37H65NO2/c1-6-9-12-15-18-21-23-26-30-35(31-27-24-22-19-16-13-10-7-2)36(32-28-25-20-17-14-11-8-3)40-37(39)33-29-34-38(4)5/h9,12,18-22,25,29,33,35-36H,6-8,10-11,13-17,23-24,26-28,30-32,34H2,1-5H3/b12-9+,21-18-,22-19-,25-20-,33-29+
InChIKeyFZRSOWPOIJXGIY-OAAPECGNSA-N
XLogP10.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.93
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(6Z,15Z,18E)-11-[(Z)-dec-4-enyl]henicosa-6,15,18-trien-10-yl] (E)-4-(dimethylamino)but-2-enoate with MolForge

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Related Compounds

[(E)-9-propylnonadec-3-en-10-yl] prop-2-enoate
CID 118117975
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CID 140539187
(3-heptyl-1-oxopentadeca-9,12-dien-2-yl) 2-methylpropanoate
CID 134500817
henicosa-3,6-diene
CID 72727393
hexadeca-3,6,9-triene
CID 56627141
(3Z,12Z,15Z)-tricosa-3,12,15-triene
CID 174109859
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
ethyl (16Z)-docosa-2,13,16-trienoate
CID 175935939
2-aminoicosa-5,8,11,14-tetraenoic acid
CID 91406143
(5Z,8Z,11Z,14Z)-2-ethyl-N,N-dimethylicosa-5,8,11,14-tetraenamide
CID 129209346
(Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxydocos-13-enoic acid
CID 138121738
(Z)-9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytetracos-13-enoic acid
CID 138224687

Frequently Asked Questions

What is the IUPAC name of [(6Z,15Z,18E)-11-[(Z)-dec-4-enyl]henicosa-6,15,18-trien-10-yl] (E)-4-(dimethylamino)but-2-enoate?
The IUPAC name of [(6Z,15Z,18E)-11-[(Z)-dec-4-enyl]henicosa-6,15,18-trien-10-yl] (E)-4-(dimethylamino)but-2-enoate (CID 166796278) is [(6Z,15Z,18E)-11-[(Z)-dec-4-enyl]henicosa-6,15,18-trien-10-yl] (E)-4-(dimethylamino)but-2-enoate.
What is the SMILES notation for [(6Z,15Z,18E)-11-[(Z)-dec-4-enyl]henicosa-6,15,18-trien-10-yl] (E)-4-(dimethylamino)but-2-enoate?
The canonical SMILES for [(6Z,15Z,18E)-11-[(Z)-dec-4-enyl]henicosa-6,15,18-trien-10-yl] (E)-4-(dimethylamino)but-2-enoate is CC/C=C/C/C=C\CCCC(CCC/C=C\CCCCC)C(CC/C=C\CCCCC)OC(=O)/C=C/CN(C)C.
What is the InChIKey of [(6Z,15Z,18E)-11-[(Z)-dec-4-enyl]henicosa-6,15,18-trien-10-yl] (E)-4-(dimethylamino)but-2-enoate?
The InChIKey is FZRSOWPOIJXGIY-OAAPECGNSA-N. The full InChI is InChI=1S/C37H65NO2/c1-6-9-12-15-18-21-23-26-30-35(31-27-24-22-19-16-13-10-7-2)36(32-28-25-20-17-14-11-8-3)40-37(39)33-29-34-38(4)5/h9,12,18-22,25,29,33,35-36H,6-8,10-11,13-17,23-24,26-28,30-32,34H2,1-5H3/b12-9+,21-18-,22-19-,25-20-,33-29+.
What are the key properties of [(6Z,15Z,18E)-11-[(Z)-dec-4-enyl]henicosa-6,15,18-trien-10-yl] (E)-4-(dimethylamino)but-2-enoate?
[(6Z,15Z,18E)-11-[(Z)-dec-4-enyl]henicosa-6,15,18-trien-10-yl] (E)-4-(dimethylamino)but-2-enoate has a molecular weight of 555.93 g/mol, XLogP of 10.94, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z,15Z,18E)-11-[(Z)-dec-4-enyl]henicosa-6,15,18-trien-10-yl] (E)-4-(dimethylamino)but-2-enoate is sourced from PubChem (CID 166796278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).