(Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadec-9-enoic acid

C41H74O4 — CID 138156519

IUPAC(Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadec-9-enoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(/C=C\CCCCCCCCC)CCCCCCC(=O)O
InChIInChI=1S/C41H74O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-34-38-41(44)45-39(36-32-29-30-33-37-40(42)43)35-31-27-25-23-12-10-8-6-4-2/h11,13,15-16,31,35,39H,3-10,12,14,17-30,32-34,36-38H2,1-2H3,(H,42,43)/b13-11-,16-15-,35-31-
InChIKeyFWFLXMKQQXNJRR-CPJFNJBCSA-N
MW631.04 g/mol
LogP13.39
Rot. Bonds35

About (Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadec-9-enoic acid

(Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadec-9-enoic acid (PubChem CID 138156519) has the molecular formula C41H74O4 and a molecular weight of 631.04 g/mol. Its IUPAC name is (Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadec-9-enoic acid
PubChem CID138156519
Molecular FormulaC41H74O4
Molecular Weight631.04 g/mol
Exact Mass630.56
IUPAC Name(Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadec-9-enoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(/C=C\CCCCCCCCC)CCCCCCC(=O)O
InChIInChI=1S/C41H74O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-34-38-41(44)45-39(36-32-29-30-33-37-40(42)43)35-31-27-25-23-12-10-8-6-4-2/h11,13,15-16,31,35,39H,3-10,12,14,17-30,32-34,36-38H2,1-2H3,(H,42,43)/b13-11-,16-15-,35-31-
InChIKeyFWFLXMKQQXNJRR-CPJFNJBCSA-N
XLogP13.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.04
LogP ≤ 513.39
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 (Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadec-9-enoic acid with MolForge

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Related Compounds

(Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyhexadec-9-enoic acid
CID 138250409
(Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyoctadec-9-enoic acid
CID 138262314
(9Z,12Z)-8-heptanoyloxynonadeca-9,12-dienoic acid
CID 138202238
(11Z,14Z)-10-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid
CID 138132427
(11Z,14Z)-10-[(Z)-octadec-9-enoyl]oxyicosa-11,14-dienoic acid
CID 138183743
(9Z,12Z)-8-tetracosanoyloxynonadeca-9,12-dienoic acid
CID 138227025
(9Z,12Z)-8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoic acid
CID 138201815
(9Z,12Z)-8-tetradecanoyloxynonadeca-9,12-dienoic acid
CID 138226785
(11Z,14Z)-10-[(Z)-tetracos-13-enoyl]oxyicosa-11,14-dienoic acid
CID 138311912
(10Z,13Z,16Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxydocosa-10,13,16-trienoic acid
CID 138117892
(11Z,14Z)-10-octadecanoyloxyhenicosa-11,14-dienoic acid
CID 138161589
(11Z,14Z)-10-icosanoyloxyhenicosa-11,14-dienoic acid
CID 138170393

Frequently Asked Questions

What is the IUPAC name of (Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadec-9-enoic acid?
The IUPAC name of (Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadec-9-enoic acid (CID 138156519) is (Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadec-9-enoic acid.
What is the SMILES notation for (Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadec-9-enoic acid?
The canonical SMILES for (Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadec-9-enoic acid is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(/C=C\CCCCCCCCC)CCCCCCC(=O)O.
What is the InChIKey of (Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadec-9-enoic acid?
The InChIKey is FWFLXMKQQXNJRR-CPJFNJBCSA-N. The full InChI is InChI=1S/C41H74O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-34-38-41(44)45-39(36-32-29-30-33-37-40(42)43)35-31-27-25-23-12-10-8-6-4-2/h11,13,15-16,31,35,39H,3-10,12,14,17-30,32-34,36-38H2,1-2H3,(H,42,43)/b13-11-,16-15-,35-31-.
What are the key properties of (Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadec-9-enoic acid?
(Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadec-9-enoic acid has a molecular weight of 631.04 g/mol, XLogP of 13.39, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadec-9-enoic acid is sourced from PubChem (CID 138156519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).