ethyl (6E,10E,14E,18E,22E,26E,30E,34E)-2-cyano-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenoate

C53H85NO2 — CID 13020920

IUPACethyl (6E,10E,14E,18E,22E,26E,30E,34E)-2-cyano-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenoate
SMILESCCOC(=O)C(C#N)C(C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C53H85NO2/c1-13-56-53(55)52(41-54)51(12)40-22-39-50(11)38-21-37-49(10)36-20-35-48(9)34-19-33-47(8)32-18-31-46(7)30-17-29-45(6)28-16-27-44(5)26-15-25-43(4)24-14-23-42(2)3/h23,25,27,29,31,33,35,37,39,51-52H,13-22,24,26,28,30,32,34,36,38,40H2,1-12H3/b43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+
InChIKeyLLIRXMPUVDJEPQ-UBIZOMLESA-N
MW768.27 g/mol
LogP16.88
Rot. Bonds30

About ethyl (6E,10E,14E,18E,22E,26E,30E,34E)-2-cyano-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenoate

ethyl (6E,10E,14E,18E,22E,26E,30E,34E)-2-cyano-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenoate (PubChem CID 13020920) has the molecular formula C53H85NO2 and a molecular weight of 768.27 g/mol. Its IUPAC name is ethyl (6E,10E,14E,18E,22E,26E,30E,34E)-2-cyano-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenoate.

Molecular Properties

Compound Nameethyl (6E,10E,14E,18E,22E,26E,30E,34E)-2-cyano-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenoate
PubChem CID13020920
Molecular FormulaC53H85NO2
Molecular Weight768.27 g/mol
Exact Mass767.66
IUPAC Nameethyl (6E,10E,14E,18E,22E,26E,30E,34E)-2-cyano-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenoate
SMILESCCOC(=O)C(C#N)C(C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C53H85NO2/c1-13-56-53(55)52(41-54)51(12)40-22-39-50(11)38-21-37-49(10)36-20-35-48(9)34-19-33-47(8)32-18-31-46(7)30-17-29-45(6)28-16-27-44(5)26-15-25-43(4)24-14-23-42(2)3/h23,25,27,29,31,33,35,37,39,51-52H,13-22,24,26,28,30,32,34,36,38,40H2,1-12H3/b43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+
InChIKeyLLIRXMPUVDJEPQ-UBIZOMLESA-N
XLogP16.88
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.27
LogP ≤ 516.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (6E,10E,14E,18E,22E,26E,30E,34E)-2-cyano-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-hydroxy-4,8,12-trimethyltrideca-7,11-dienoate
CID 54045506
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
ethyl 2-cyano-3-methyl-5-oxohexanoate
CID 11019822
ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate
CID 177396997
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] butanoate
CID 147657176
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795
ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl 2,6-dimethyl-9-oxonon-5-enoate
CID 165357841
ethyl (2Z,6E,10E)-2-chloro-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 168749422
[(5E)-6,10-dimethylundeca-5,9-dien-2-yl] propanoate
CID 6391709
ethyl 2-(cyclopropanecarbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate
CID 123932322

Frequently Asked Questions

What is the IUPAC name of ethyl (6E,10E,14E,18E,22E,26E,30E,34E)-2-cyano-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenoate?
The IUPAC name of ethyl (6E,10E,14E,18E,22E,26E,30E,34E)-2-cyano-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenoate (CID 13020920) is ethyl (6E,10E,14E,18E,22E,26E,30E,34E)-2-cyano-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenoate.
What is the SMILES notation for ethyl (6E,10E,14E,18E,22E,26E,30E,34E)-2-cyano-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenoate?
The canonical SMILES for ethyl (6E,10E,14E,18E,22E,26E,30E,34E)-2-cyano-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenoate is CCOC(=O)C(C#N)C(C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of ethyl (6E,10E,14E,18E,22E,26E,30E,34E)-2-cyano-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenoate?
The InChIKey is LLIRXMPUVDJEPQ-UBIZOMLESA-N. The full InChI is InChI=1S/C53H85NO2/c1-13-56-53(55)52(41-54)51(12)40-22-39-50(11)38-21-37-49(10)36-20-35-48(9)34-19-33-47(8)32-18-31-46(7)30-17-29-45(6)28-16-27-44(5)26-15-25-43(4)24-14-23-42(2)3/h23,25,27,29,31,33,35,37,39,51-52H,13-22,24,26,28,30,32,34,36,38,40H2,1-12H3/b43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+.
What are the key properties of ethyl (6E,10E,14E,18E,22E,26E,30E,34E)-2-cyano-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenoate?
ethyl (6E,10E,14E,18E,22E,26E,30E,34E)-2-cyano-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenoate has a molecular weight of 768.27 g/mol, XLogP of 16.88, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6E,10E,14E,18E,22E,26E,30E,34E)-2-cyano-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenoate is sourced from PubChem (CID 13020920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).