ethyl (2Z,4Z)-2-cyano-5,9-dimethyldeca-2,4,8-trienoate

C15H21NO2 — CID 5357516

IUPACethyl (2Z,4Z)-2-cyano-5,9-dimethyldeca-2,4,8-trienoate
SMILESCCOC(=O)/C(C#N)=C\C=C(\C)CCC=C(C)C
InChIInChI=1S/C15H21NO2/c1-5-18-15(17)14(11-16)10-9-13(4)8-6-7-12(2)3/h7,9-10H,5-6,8H2,1-4H3/b13-9-,14-10-
InChIKeyYJOXFSAPKHSAQY-FOIMCPNXSA-N
MW247.34 g/mol
LogP3.69
Rot. Bonds6

About ethyl (2Z,4Z)-2-cyano-5,9-dimethyldeca-2,4,8-trienoate

ethyl (2Z,4Z)-2-cyano-5,9-dimethyldeca-2,4,8-trienoate (PubChem CID 5357516) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is ethyl (2Z,4Z)-2-cyano-5,9-dimethyldeca-2,4,8-trienoate.

Molecular Properties

Compound Nameethyl (2Z,4Z)-2-cyano-5,9-dimethyldeca-2,4,8-trienoate
PubChem CID5357516
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nameethyl (2Z,4Z)-2-cyano-5,9-dimethyldeca-2,4,8-trienoate
SMILESCCOC(=O)/C(C#N)=C\C=C(\C)CCC=C(C)C
InChIInChI=1S/C15H21NO2/c1-5-18-15(17)14(11-16)10-9-13(4)8-6-7-12(2)3/h7,9-10H,5-6,8H2,1-4H3/b13-9-,14-10-
InChIKeyYJOXFSAPKHSAQY-FOIMCPNXSA-N
XLogP3.69
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2Z)-3,7-dimethylocta-2,6-dienylidene]propanedinitrile
CID 21159982
ethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate
CID 88897643
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 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate
CID 54454310
ethyl (2Z,6E,10E)-2-chloro-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 168749422
ethyl (4E)-5,9-dimethyldeca-4,8-dien-2-ynoate
CID 134918377
(4E,6E)-4,7,11-trimethyldodeca-4,6,10-trien-3-one
CID 6450497
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
(2Z,4E)-5,9-dimethyl-2-propan-2-yldeca-2,4,8-trienenitrile
CID 11830898
acetic acid;ethyl 8-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoate
CID 173435952

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4Z)-2-cyano-5,9-dimethyldeca-2,4,8-trienoate?
The IUPAC name of ethyl (2Z,4Z)-2-cyano-5,9-dimethyldeca-2,4,8-trienoate (CID 5357516) is ethyl (2Z,4Z)-2-cyano-5,9-dimethyldeca-2,4,8-trienoate.
What is the SMILES notation for ethyl (2Z,4Z)-2-cyano-5,9-dimethyldeca-2,4,8-trienoate?
The canonical SMILES for ethyl (2Z,4Z)-2-cyano-5,9-dimethyldeca-2,4,8-trienoate is CCOC(=O)/C(C#N)=C\C=C(\C)CCC=C(C)C.
What is the InChIKey of ethyl (2Z,4Z)-2-cyano-5,9-dimethyldeca-2,4,8-trienoate?
The InChIKey is YJOXFSAPKHSAQY-FOIMCPNXSA-N. The full InChI is InChI=1S/C15H21NO2/c1-5-18-15(17)14(11-16)10-9-13(4)8-6-7-12(2)3/h7,9-10H,5-6,8H2,1-4H3/b13-9-,14-10-.
What are the key properties of ethyl (2Z,4Z)-2-cyano-5,9-dimethyldeca-2,4,8-trienoate?
ethyl (2Z,4Z)-2-cyano-5,9-dimethyldeca-2,4,8-trienoate has a molecular weight of 247.34 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4Z)-2-cyano-5,9-dimethyldeca-2,4,8-trienoate is sourced from PubChem (CID 5357516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).