ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;3-methylbutyl dodecanoate

C39H70O4 — CID 158913517

IUPACethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;3-methylbutyl dodecanoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC.CCCCCCCCCCCC(=O)OCCC(C)C
InChIInChI=1S/C22H36O2.C17H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2;1-4-5-6-7-8-9-10-11-12-13-17(18)19-15-14-16(2)3/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3;16H,4-15H2,1-3H3/b9-8-,12-11-,15-14-,18-17-;
InChIKeyJGYFYARJEJBACE-OBUFPCJFSA-N
MW602.99 g/mol
LogP12.19
Rot. Bonds28

About ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;3-methylbutyl dodecanoate

ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;3-methylbutyl dodecanoate (PubChem CID 158913517) has the molecular formula C39H70O4 and a molecular weight of 602.99 g/mol. Its IUPAC name is ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;3-methylbutyl dodecanoate.

Molecular Properties

Compound Nameethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;3-methylbutyl dodecanoate
PubChem CID158913517
Molecular FormulaC39H70O4
Molecular Weight602.99 g/mol
Exact Mass602.53
IUPAC Nameethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;3-methylbutyl dodecanoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC.CCCCCCCCCCCC(=O)OCCC(C)C
InChIInChI=1S/C22H36O2.C17H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2;1-4-5-6-7-8-9-10-11-12-13-17(18)19-15-14-16(2)3/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3;16H,4-15H2,1-3H3/b9-8-,12-11-,15-14-,18-17-;
InChIKeyJGYFYARJEJBACE-OBUFPCJFSA-N
XLogP12.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.99
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;3-methylbutyl dodecanoate with MolForge

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Related Compounds

3-methylbutyl (Z)-hexadec-9-enoate
CID 87383164
nonadecyl (9Z,12Z)-17-methyloctadeca-9,12-dienoate
CID 174214935
3-methylbutyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87642144
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
3-aminobutyl (Z)-octadec-9-enoate
CID 174875547
38-methylnonatriacontyl icos-13-enoate
CID 170564197
6-methylheptyl (Z)-hexadec-9-enoate
CID 141240079
33-methyltetratriacontyl tetracos-15-enoate
CID 166097594
32-methyltritriacontyl icos-11-enoate
CID 170564105
35-methylhexatriacontyl icos-13-enoate
CID 170564229
39-methyltetracontyl (Z)-hexadec-9-enoate
CID 166097674
32-methyltritriacontyl (Z)-octadec-9-enoate
CID 170564115

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;3-methylbutyl dodecanoate?
The IUPAC name of ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;3-methylbutyl dodecanoate (CID 158913517) is ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;3-methylbutyl dodecanoate.
What is the SMILES notation for ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;3-methylbutyl dodecanoate?
The canonical SMILES for ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;3-methylbutyl dodecanoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC.CCCCCCCCCCCC(=O)OCCC(C)C.
What is the InChIKey of ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;3-methylbutyl dodecanoate?
The InChIKey is JGYFYARJEJBACE-OBUFPCJFSA-N. The full InChI is InChI=1S/C22H36O2.C17H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2;1-4-5-6-7-8-9-10-11-12-13-17(18)19-15-14-16(2)3/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3;16H,4-15H2,1-3H3/b9-8-,12-11-,15-14-,18-17-;.
What are the key properties of ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;3-methylbutyl dodecanoate?
ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;3-methylbutyl dodecanoate has a molecular weight of 602.99 g/mol, XLogP of 12.19, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;3-methylbutyl dodecanoate is sourced from PubChem (CID 158913517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).