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

C26H46O4 — CID 138202238

IUPAC(9Z,12Z)-8-heptanoyloxynonadeca-9,12-dienoic acid
SMILESCCCCCC/C=C\C/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCC
InChIInChI=1S/C26H46O4/c1-3-5-7-9-10-11-12-13-16-20-24(21-17-14-15-18-22-25(27)28)30-26(29)23-19-8-6-4-2/h11-12,16,20,24H,3-10,13-15,17-19,21-23H2,1-2H3,(H,27,28)/b12-11-,20-16-
InChIKeyLIFDTUWUTIUDNX-SLDNDFKDSA-N
MW422.65 g/mol
LogP7.77
Rot. Bonds21

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

(9Z,12Z)-8-heptanoyloxynonadeca-9,12-dienoic acid (PubChem CID 138202238) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is (9Z,12Z)-8-heptanoyloxynonadeca-9,12-dienoic acid.

Molecular Properties

Compound Name(9Z,12Z)-8-heptanoyloxynonadeca-9,12-dienoic acid
PubChem CID138202238
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Name(9Z,12Z)-8-heptanoyloxynonadeca-9,12-dienoic acid
SMILESCCCCCC/C=C\C/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCC
InChIInChI=1S/C26H46O4/c1-3-5-7-9-10-11-12-13-16-20-24(21-17-14-15-18-22-25(27)28)30-26(29)23-19-8-6-4-2/h11-12,16,20,24H,3-10,13-15,17-19,21-23H2,1-2H3,(H,27,28)/b12-11-,20-16-
InChIKeyLIFDTUWUTIUDNX-SLDNDFKDSA-N
XLogP7.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.77
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

(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
(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-heptanoyloxynonadeca-9,12-dienoic acid?
The IUPAC name of (9Z,12Z)-8-heptanoyloxynonadeca-9,12-dienoic acid (CID 138202238) is (9Z,12Z)-8-heptanoyloxynonadeca-9,12-dienoic acid.
What is the SMILES notation for (9Z,12Z)-8-heptanoyloxynonadeca-9,12-dienoic acid?
The canonical SMILES for (9Z,12Z)-8-heptanoyloxynonadeca-9,12-dienoic acid is CCCCCC/C=C\C/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCC.
What is the InChIKey of (9Z,12Z)-8-heptanoyloxynonadeca-9,12-dienoic acid?
The InChIKey is LIFDTUWUTIUDNX-SLDNDFKDSA-N. The full InChI is InChI=1S/C26H46O4/c1-3-5-7-9-10-11-12-13-16-20-24(21-17-14-15-18-22-25(27)28)30-26(29)23-19-8-6-4-2/h11-12,16,20,24H,3-10,13-15,17-19,21-23H2,1-2H3,(H,27,28)/b12-11-,20-16-.
What are the key properties of (9Z,12Z)-8-heptanoyloxynonadeca-9,12-dienoic acid?
(9Z,12Z)-8-heptanoyloxynonadeca-9,12-dienoic acid has a molecular weight of 422.65 g/mol, XLogP of 7.77, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-8-heptanoyloxynonadeca-9,12-dienoic acid is sourced from PubChem (CID 138202238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).