ethane-1,2-diol;tris((9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid)

C56H96O8 — CID 158159466

IUPACethane-1,2-diol;tris((9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid)
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.OCCO
InChIInChI=1S/3C18H30O2.C2H6O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4/h3*3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);3-4H,1-2H2/b3*4-3-,7-6-,10-9-;
InChIKeyFWCCXEACMBKDSC-HATLBPGASA-N
MW897.38 g/mol
LogP15.95
Rot. Bonds40

About ethane-1,2-diol;tris((9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid)

ethane-1,2-diol;tris((9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid) (PubChem CID 158159466) has the molecular formula C56H96O8 and a molecular weight of 897.38 g/mol. Its IUPAC name is ethane-1,2-diol;tris((9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid).

Molecular Properties

Compound Nameethane-1,2-diol;tris((9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid)
PubChem CID158159466
Molecular FormulaC56H96O8
Molecular Weight897.38 g/mol
Exact Mass896.71
IUPAC Nameethane-1,2-diol;tris((9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid)
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.OCCO
InChIInChI=1S/3C18H30O2.C2H6O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4/h3*3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);3-4H,1-2H2/b3*4-3-,7-6-,10-9-;
InChIKeyFWCCXEACMBKDSC-HATLBPGASA-N
XLogP15.95
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.38
LogP ≤ 515.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane-1,2-diol;tris((9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid) with MolForge

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Related Compounds

icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160
henicosa-15,18-dienoic acid
CID 169277369
(12Z,15Z)-octadeca-12,15-dienoic acid
CID 5312453
(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoic acid
CID 52921814
(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoic acid
CID 14753668
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18,21-pentaenoic acid
CID 87220855
(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoic acid
CID 165203838
CID 87067082
CID 87067082
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoic acid
CID 87670467
barium(2+);hydride;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 173150856
(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 87369263

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;tris((9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid)?
The IUPAC name of ethane-1,2-diol;tris((9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid) (CID 158159466) is ethane-1,2-diol;tris((9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid).
What is the SMILES notation for ethane-1,2-diol;tris((9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid)?
The canonical SMILES for ethane-1,2-diol;tris((9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid) is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.OCCO.
What is the InChIKey of ethane-1,2-diol;tris((9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid)?
The InChIKey is FWCCXEACMBKDSC-HATLBPGASA-N. The full InChI is InChI=1S/3C18H30O2.C2H6O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4/h3*3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);3-4H,1-2H2/b3*4-3-,7-6-,10-9-;.
What are the key properties of ethane-1,2-diol;tris((9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid)?
ethane-1,2-diol;tris((9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid) has a molecular weight of 897.38 g/mol, XLogP of 15.95, 40 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;tris((9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid) is sourced from PubChem (CID 158159466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).