(5Z,8Z,11Z)-2-hexadeca-7,10,13-trienylicosa-5,8,11-trienedioic acid

C36H58O4 — CID 87316349

IUPAC(5Z,8Z,11Z)-2-hexadeca-7,10,13-trienylicosa-5,8,11-trienedioic acid
SMILESCCC=CCC=CCC=CCCCCCCC(CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C36H58O4/c1-2-3-4-5-6-7-8-9-13-16-19-22-25-28-31-34(36(39)40)32-29-26-23-20-17-14-11-10-12-15-18-21-24-27-30-33-35(37)38/h3-4,6-7,9-10,12-14,17,23,26,34H,2,5,8,11,15-16,18-22,24-25,27-33H2,1H3,(H,37,38)(H,39,40)/b4-3?,7-6?,12-10-,13-9?,17-14-,26-23-
InChIKeyJMSDDRKUOPCRKE-QOGJPHPUSA-N
MW554.86 g/mol
LogP10.93
Rot. Bonds28

About (5Z,8Z,11Z)-2-hexadeca-7,10,13-trienylicosa-5,8,11-trienedioic acid

(5Z,8Z,11Z)-2-hexadeca-7,10,13-trienylicosa-5,8,11-trienedioic acid (PubChem CID 87316349) has the molecular formula C36H58O4 and a molecular weight of 554.86 g/mol. Its IUPAC name is (5Z,8Z,11Z)-2-hexadeca-7,10,13-trienylicosa-5,8,11-trienedioic acid.

Molecular Properties

Compound Name(5Z,8Z,11Z)-2-hexadeca-7,10,13-trienylicosa-5,8,11-trienedioic acid
PubChem CID87316349
Molecular FormulaC36H58O4
Molecular Weight554.86 g/mol
Exact Mass554.43
IUPAC Name(5Z,8Z,11Z)-2-hexadeca-7,10,13-trienylicosa-5,8,11-trienedioic acid
SMILESCCC=CCC=CCC=CCCCCCCC(CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C36H58O4/c1-2-3-4-5-6-7-8-9-13-16-19-22-25-28-31-34(36(39)40)32-29-26-23-20-17-14-11-10-12-15-18-21-24-27-30-33-35(37)38/h3-4,6-7,9-10,12-14,17,23,26,34H,2,5,8,11,15-16,18-22,24-25,27-33H2,1H3,(H,37,38)(H,39,40)/b4-3?,7-6?,12-10-,13-9?,17-14-,26-23-
InChIKeyJMSDDRKUOPCRKE-QOGJPHPUSA-N
XLogP10.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.86
LogP ≤ 510.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5Z,8Z,11Z)-2-hexadeca-7,10,13-trienylicosa-5,8,11-trienedioic acid with MolForge

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Launch Full Analysis

Related Compounds

2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
(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
henicosa-15,18-dienoic acid
CID 169277369
icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160
(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
(9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid
CID 22321183
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

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z)-2-hexadeca-7,10,13-trienylicosa-5,8,11-trienedioic acid?
The IUPAC name of (5Z,8Z,11Z)-2-hexadeca-7,10,13-trienylicosa-5,8,11-trienedioic acid (CID 87316349) is (5Z,8Z,11Z)-2-hexadeca-7,10,13-trienylicosa-5,8,11-trienedioic acid.
What is the SMILES notation for (5Z,8Z,11Z)-2-hexadeca-7,10,13-trienylicosa-5,8,11-trienedioic acid?
The canonical SMILES for (5Z,8Z,11Z)-2-hexadeca-7,10,13-trienylicosa-5,8,11-trienedioic acid is CCC=CCC=CCC=CCCCCCCC(CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of (5Z,8Z,11Z)-2-hexadeca-7,10,13-trienylicosa-5,8,11-trienedioic acid?
The InChIKey is JMSDDRKUOPCRKE-QOGJPHPUSA-N. The full InChI is InChI=1S/C36H58O4/c1-2-3-4-5-6-7-8-9-13-16-19-22-25-28-31-34(36(39)40)32-29-26-23-20-17-14-11-10-12-15-18-21-24-27-30-33-35(37)38/h3-4,6-7,9-10,12-14,17,23,26,34H,2,5,8,11,15-16,18-22,24-25,27-33H2,1H3,(H,37,38)(H,39,40)/b4-3?,7-6?,12-10-,13-9?,17-14-,26-23-.
What are the key properties of (5Z,8Z,11Z)-2-hexadeca-7,10,13-trienylicosa-5,8,11-trienedioic acid?
(5Z,8Z,11Z)-2-hexadeca-7,10,13-trienylicosa-5,8,11-trienedioic acid has a molecular weight of 554.86 g/mol, XLogP of 10.93, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z,11Z)-2-hexadeca-7,10,13-trienylicosa-5,8,11-trienedioic acid is sourced from PubChem (CID 87316349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).