(9Z,12Z)-8-tetracosanoyloxynonadeca-9,12-dienoic acid

C43H80O4 — CID 138227025

IUPAC(9Z,12Z)-8-tetracosanoyloxynonadeca-9,12-dienoic acid
SMILESCCCCCC/C=C\C/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H80O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-36-40-43(46)47-41(38-34-31-32-35-39-42(44)45)37-33-29-27-25-12-10-8-6-4-2/h25,27,33,37,41H,3-24,26,28-32,34-36,38-40H2,1-2H3,(H,44,45)/b27-25-,37-33-
InChIKeyOHKLMYZENPKBDP-QYDOCUDQSA-N
MW661.11 g/mol
LogP14.40
Rot. Bonds38

About (9Z,12Z)-8-tetracosanoyloxynonadeca-9,12-dienoic acid

(9Z,12Z)-8-tetracosanoyloxynonadeca-9,12-dienoic acid (PubChem CID 138227025) has the molecular formula C43H80O4 and a molecular weight of 661.11 g/mol. Its IUPAC name is (9Z,12Z)-8-tetracosanoyloxynonadeca-9,12-dienoic acid.

Molecular Properties

Compound Name(9Z,12Z)-8-tetracosanoyloxynonadeca-9,12-dienoic acid
PubChem CID138227025
Molecular FormulaC43H80O4
Molecular Weight661.11 g/mol
Exact Mass660.61
IUPAC Name(9Z,12Z)-8-tetracosanoyloxynonadeca-9,12-dienoic acid
SMILESCCCCCC/C=C\C/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H80O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-36-40-43(46)47-41(38-34-31-32-35-39-42(44)45)37-33-29-27-25-12-10-8-6-4-2/h25,27,33,37,41H,3-24,26,28-32,34-36,38-40H2,1-2H3,(H,44,45)/b27-25-,37-33-
InChIKeyOHKLMYZENPKBDP-QYDOCUDQSA-N
XLogP14.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.11
LogP ≤ 514.40
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

(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-[(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
(10Z,13Z,16Z)-9-tridecanoyloxydocosa-10,13,16-trienoic acid
CID 138150019
(9Z,12Z)-8-[(11Z,14Z)-henicosa-11,14-dienoyl]oxynonadeca-9,12-dienoic acid
CID 138238510
(9Z,12Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxyheptadeca-9,12-dienoic acid
CID 138186889

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-8-tetracosanoyloxynonadeca-9,12-dienoic acid?
The IUPAC name of (9Z,12Z)-8-tetracosanoyloxynonadeca-9,12-dienoic acid (CID 138227025) is (9Z,12Z)-8-tetracosanoyloxynonadeca-9,12-dienoic acid.
What is the SMILES notation for (9Z,12Z)-8-tetracosanoyloxynonadeca-9,12-dienoic acid?
The canonical SMILES for (9Z,12Z)-8-tetracosanoyloxynonadeca-9,12-dienoic acid is CCCCCC/C=C\C/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (9Z,12Z)-8-tetracosanoyloxynonadeca-9,12-dienoic acid?
The InChIKey is OHKLMYZENPKBDP-QYDOCUDQSA-N. The full InChI is InChI=1S/C43H80O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-36-40-43(46)47-41(38-34-31-32-35-39-42(44)45)37-33-29-27-25-12-10-8-6-4-2/h25,27,33,37,41H,3-24,26,28-32,34-36,38-40H2,1-2H3,(H,44,45)/b27-25-,37-33-.
What are the key properties of (9Z,12Z)-8-tetracosanoyloxynonadeca-9,12-dienoic acid?
(9Z,12Z)-8-tetracosanoyloxynonadeca-9,12-dienoic acid has a molecular weight of 661.11 g/mol, XLogP of 14.40, 38 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-8-tetracosanoyloxynonadeca-9,12-dienoic acid is sourced from PubChem (CID 138227025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).