(11Z,14Z)-10-icosanoyloxyhenicosa-11,14-dienoic acid

C41H76O4 — CID 138170393

IUPAC(11Z,14Z)-10-icosanoyloxyhenicosa-11,14-dienoic acid
SMILESCCCCCC/C=C\C/C=C\C(CCCCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H76O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-30-34-38-41(44)45-39(35-31-27-23-21-12-10-8-6-4-2)36-32-28-25-26-29-33-37-40(42)43/h21,23,31,35,39H,3-20,22,24-30,32-34,36-38H2,1-2H3,(H,42,43)/b23-21-,35-31-
InChIKeyHNOZITLEJFLGCY-QIYZFALESA-N
MW633.06 g/mol
LogP13.62
Rot. Bonds36

About (11Z,14Z)-10-icosanoyloxyhenicosa-11,14-dienoic acid

(11Z,14Z)-10-icosanoyloxyhenicosa-11,14-dienoic acid (PubChem CID 138170393) has the molecular formula C41H76O4 and a molecular weight of 633.06 g/mol. Its IUPAC name is (11Z,14Z)-10-icosanoyloxyhenicosa-11,14-dienoic acid.

Molecular Properties

Compound Name(11Z,14Z)-10-icosanoyloxyhenicosa-11,14-dienoic acid
PubChem CID138170393
Molecular FormulaC41H76O4
Molecular Weight633.06 g/mol
Exact Mass632.57
IUPAC Name(11Z,14Z)-10-icosanoyloxyhenicosa-11,14-dienoic acid
SMILESCCCCCC/C=C\C/C=C\C(CCCCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H76O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-30-34-38-41(44)45-39(35-31-27-23-21-12-10-8-6-4-2)36-32-28-25-26-29-33-37-40(42)43/h21,23,31,35,39H,3-20,22,24-30,32-34,36-38H2,1-2H3,(H,42,43)/b23-21-,35-31-
InChIKeyHNOZITLEJFLGCY-QIYZFALESA-N
XLogP13.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.06
LogP ≤ 513.62
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-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
(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 (11Z,14Z)-10-icosanoyloxyhenicosa-11,14-dienoic acid?
The IUPAC name of (11Z,14Z)-10-icosanoyloxyhenicosa-11,14-dienoic acid (CID 138170393) is (11Z,14Z)-10-icosanoyloxyhenicosa-11,14-dienoic acid.
What is the SMILES notation for (11Z,14Z)-10-icosanoyloxyhenicosa-11,14-dienoic acid?
The canonical SMILES for (11Z,14Z)-10-icosanoyloxyhenicosa-11,14-dienoic acid is CCCCCC/C=C\C/C=C\C(CCCCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (11Z,14Z)-10-icosanoyloxyhenicosa-11,14-dienoic acid?
The InChIKey is HNOZITLEJFLGCY-QIYZFALESA-N. The full InChI is InChI=1S/C41H76O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-30-34-38-41(44)45-39(35-31-27-23-21-12-10-8-6-4-2)36-32-28-25-26-29-33-37-40(42)43/h21,23,31,35,39H,3-20,22,24-30,32-34,36-38H2,1-2H3,(H,42,43)/b23-21-,35-31-.
What are the key properties of (11Z,14Z)-10-icosanoyloxyhenicosa-11,14-dienoic acid?
(11Z,14Z)-10-icosanoyloxyhenicosa-11,14-dienoic acid has a molecular weight of 633.06 g/mol, XLogP of 13.62, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z,14Z)-10-icosanoyloxyhenicosa-11,14-dienoic acid is sourced from PubChem (CID 138170393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).