ethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate

C19H30O2 — CID 54454310

IUPACethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate
SMILESCCOC(=O)C=CC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C19H30O2/c1-6-21-19(20)15-9-14-18(5)13-8-12-17(4)11-7-10-16(2)3/h9-10,12,14-15H,6-8,11,13H2,1-5H3
InChIKeyWXCIIDBUNPXVPR-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.52
Rot. Bonds9

About ethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate

ethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate (PubChem CID 54454310) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is ethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate.

Molecular Properties

Compound Nameethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate
PubChem CID54454310
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Nameethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate
SMILESCCOC(=O)C=CC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C19H30O2/c1-6-21-19(20)15-9-14-18(5)13-8-12-17(4)11-7-10-16(2)3/h9-10,12,14-15H,6-8,11,13H2,1-5H3
InChIKeyWXCIIDBUNPXVPR-UHFFFAOYSA-N
XLogP5.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
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,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
6,10,14,18-tetramethylnonadeca-3,5,9,13,17-pentaen-2-one
CID 54479411
ethyl (2E,5E)-6,10-dimethylundeca-2,5,9-trienoate
CID 10847442
ethyl (2E,4E,6Z,10E)-7-formyl-3,11,15-trimethylhexadeca-2,4,6,10,14-pentaenoate
CID 139678003
methyl (2E,4E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,4,6,10,14,18-hexaenoate
CID 22168238
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 (2E,4E)-6-hydroxy-5-methylhexa-2,4-dienoate
CID 56600714
carbonic acid;3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaene
CID 173093653
ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate
CID 177396997
(2E,4E,6E,10E)-7,11,15-trimethyl-3-(111C)methylhexadeca-2,4,6,10,14-pentaenoic acid
CID 170653107

Frequently Asked Questions

What is the IUPAC name of ethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate?
The IUPAC name of ethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate (CID 54454310) is ethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate.
What is the SMILES notation for ethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate?
The canonical SMILES for ethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate is CCOC(=O)C=CC=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of ethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate?
The InChIKey is WXCIIDBUNPXVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-6-21-19(20)15-9-14-18(5)13-8-12-17(4)11-7-10-16(2)3/h9-10,12,14-15H,6-8,11,13H2,1-5H3.
What are the key properties of ethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate?
ethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate has a molecular weight of 290.45 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate is sourced from PubChem (CID 54454310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).