14-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid

C38H70O4 — CID 134780593

IUPAC14-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CC)CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C38H70O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-35-38(41)42-36(4-2)33-30-27-24-21-19-20-22-25-28-31-34-37(39)40/h8-9,11-12,36H,3-7,10,13-35H2,1-2H3,(H,39,40)/b9-8-,12-11-
InChIKeyYBAYSOBDVCUMME-MURFETPASA-N
MW590.97 g/mol
LogP12.45
Rot. Bonds33

About 14-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid

14-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid (PubChem CID 134780593) has the molecular formula C38H70O4 and a molecular weight of 590.97 g/mol. Its IUPAC name is 14-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid.

Molecular Properties

Compound Name14-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid
PubChem CID134780593
Molecular FormulaC38H70O4
Molecular Weight590.97 g/mol
Exact Mass590.53
IUPAC Name14-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CC)CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C38H70O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-35-38(41)42-36(4-2)33-30-27-24-21-19-20-22-25-28-31-34-37(39)40/h8-9,11-12,36H,3-7,10,13-35H2,1-2H3,(H,39,40)/b9-8-,12-11-
InChIKeyYBAYSOBDVCUMME-MURFETPASA-N
XLogP12.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.97
LogP ≤ 512.45
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

14-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyhexadecanoic acid
CID 134753326
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
12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid
CID 134740628
5-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptanoic acid
CID 138175286
20-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134739895
18-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
CID 134765926
9-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadecanoic acid
CID 138222259
7-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetracosanoic acid
CID 134720756
17-[(11Z,14Z)-icosa-11,14-dienoyl]oxytetracosanoic acid
CID 134733306
9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid
CID 138184357
6-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134735319

Frequently Asked Questions

What is the IUPAC name of 14-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid?
The IUPAC name of 14-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid (CID 134780593) is 14-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid.
What is the SMILES notation for 14-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid?
The canonical SMILES for 14-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CC)CCCCCCCCCCCCC(=O)O.
What is the InChIKey of 14-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid?
The InChIKey is YBAYSOBDVCUMME-MURFETPASA-N. The full InChI is InChI=1S/C38H70O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-35-38(41)42-36(4-2)33-30-27-24-21-19-20-22-25-28-31-34-37(39)40/h8-9,11-12,36H,3-7,10,13-35H2,1-2H3,(H,39,40)/b9-8-,12-11-.
What are the key properties of 14-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid?
14-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid has a molecular weight of 590.97 g/mol, XLogP of 12.45, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid is sourced from PubChem (CID 134780593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).