5-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyheptanoic acid

C25H40O4 — CID 138310166

IUPAC5-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyheptanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CC)CCCC(=O)O
InChIInChI=1S/C25H40O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25(28)29-23(4-2)20-19-21-24(26)27/h5-6,8-9,11-12,14-15,23H,3-4,7,10,13,16-22H2,1-2H3,(H,26,27)/b6-5-,9-8-,12-11-,15-14-
InChIKeyYYVDQYDXDTVPTF-AFSLFLIVSA-N
MW404.59 g/mol
LogP6.93
Rot. Bonds18

About 5-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyheptanoic acid

5-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyheptanoic acid (PubChem CID 138310166) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 5-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyheptanoic acid.

Molecular Properties

Compound Name5-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyheptanoic acid
PubChem CID138310166
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name5-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyheptanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CC)CCCC(=O)O
InChIInChI=1S/C25H40O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25(28)29-23(4-2)20-19-21-24(26)27/h5-6,8-9,11-12,14-15,23H,3-4,7,10,13,16-22H2,1-2H3,(H,26,27)/b6-5-,9-8-,12-11-,15-14-
InChIKeyYYVDQYDXDTVPTF-AFSLFLIVSA-N
XLogP6.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyheptanoic acid with MolForge

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Related Compounds

14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyhexadecanoic acid
CID 134774326
5-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptanoic acid
CID 138175286
(14Z,17Z,20Z,23Z)-9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexacosa-14,17,20,23-tetraenoic acid
CID 138176558
18-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid
CID 134775716
5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosanoic acid
CID 134735028
5-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetracosanoic acid
CID 134748811
5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyicosanoic acid
CID 134775000
5-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid
CID 134756958
14-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid
CID 134780593
14-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid
CID 134723364
16-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyoctadecanoic acid
CID 134738229
(12Z,15Z,18Z,21Z)-9-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosa-12,15,18,21-tetraenoic acid
CID 138152480

Frequently Asked Questions

What is the IUPAC name of 5-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyheptanoic acid?
The IUPAC name of 5-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyheptanoic acid (CID 138310166) is 5-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyheptanoic acid.
What is the SMILES notation for 5-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyheptanoic acid?
The canonical SMILES for 5-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyheptanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CC)CCCC(=O)O.
What is the InChIKey of 5-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyheptanoic acid?
The InChIKey is YYVDQYDXDTVPTF-AFSLFLIVSA-N. The full InChI is InChI=1S/C25H40O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25(28)29-23(4-2)20-19-21-24(26)27/h5-6,8-9,11-12,14-15,23H,3-4,7,10,13,16-22H2,1-2H3,(H,26,27)/b6-5-,9-8-,12-11-,15-14-.
What are the key properties of 5-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyheptanoic acid?
5-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyheptanoic acid has a molecular weight of 404.59 g/mol, XLogP of 6.93, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyheptanoic acid is sourced from PubChem (CID 138310166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).