5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyicosanoic acid

C40H72O4 — CID 134775000

IUPAC5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyicosanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C40H72O4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-37-40(43)44-38(35-33-36-39(41)42)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,38H,3-4,6,8-10,12,14-16,19-37H2,1-2H3,(H,41,42)/b7-5-,13-11-,18-17-
InChIKeyVZXRYEPXALDIPU-SVNQLWEDSA-N
MW617.01 g/mol
LogP13.00
Rot. Bonds34

About 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyicosanoic acid

5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyicosanoic acid (PubChem CID 134775000) has the molecular formula C40H72O4 and a molecular weight of 617.01 g/mol. Its IUPAC name is 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyicosanoic acid.

Molecular Properties

Compound Name5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyicosanoic acid
PubChem CID134775000
Molecular FormulaC40H72O4
Molecular Weight617.01 g/mol
Exact Mass616.54
IUPAC Name5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyicosanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C40H72O4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-37-40(43)44-38(35-33-36-39(41)42)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,38H,3-4,6,8-10,12,14-16,19-37H2,1-2H3,(H,41,42)/b7-5-,13-11-,18-17-
InChIKeyVZXRYEPXALDIPU-SVNQLWEDSA-N
XLogP13.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.01
LogP ≤ 513.00
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'}

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Related Compounds

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-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid
CID 134756958
8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyheptadecanoic acid
CID 134766628
9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytricosanoic acid
CID 138139564
11-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyheptadecanoic acid
CID 134740070
9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyhexadecanoic acid
CID 134746949
7-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxydodecanoic acid
CID 138243685
15-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid
CID 134741611
8-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyheptadecanoic acid
CID 134762201
9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosanoic acid
CID 138268423
6-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxydocosanoic acid
CID 134736535

Frequently Asked Questions

What is the IUPAC name of 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyicosanoic acid?
The IUPAC name of 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyicosanoic acid (CID 134775000) is 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyicosanoic acid.
What is the SMILES notation for 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyicosanoic acid?
The canonical SMILES for 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyicosanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCC)CCCC(=O)O.
What is the InChIKey of 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyicosanoic acid?
The InChIKey is VZXRYEPXALDIPU-SVNQLWEDSA-N. The full InChI is InChI=1S/C40H72O4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-37-40(43)44-38(35-33-36-39(41)42)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,38H,3-4,6,8-10,12,14-16,19-37H2,1-2H3,(H,41,42)/b7-5-,13-11-,18-17-.
What are the key properties of 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyicosanoic acid?
5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyicosanoic acid has a molecular weight of 617.01 g/mol, XLogP of 13.00, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyicosanoic acid is sourced from PubChem (CID 134775000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).