5-[(Z)-octadec-9-enoyl]oxyoctanoic acid

C26H48O4 — CID 138206071

IUPAC5-[(Z)-octadec-9-enoyl]oxyoctanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCC)CCCC(=O)O
InChIInChI=1S/C26H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26(29)30-24(20-4-2)21-19-22-25(27)28/h11-12,24H,3-10,13-23H2,1-2H3,(H,27,28)/b12-11-
InChIKeyLUCUQGUIQKKPRA-QXMHVHEDSA-N
MW424.67 g/mol
LogP7.99
Rot. Bonds22

About 5-[(Z)-octadec-9-enoyl]oxyoctanoic acid

5-[(Z)-octadec-9-enoyl]oxyoctanoic acid (PubChem CID 138206071) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is 5-[(Z)-octadec-9-enoyl]oxyoctanoic acid.

Molecular Properties

Compound Name5-[(Z)-octadec-9-enoyl]oxyoctanoic acid
PubChem CID138206071
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Name5-[(Z)-octadec-9-enoyl]oxyoctanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCC)CCCC(=O)O
InChIInChI=1S/C26H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26(29)30-24(20-4-2)21-19-22-25(27)28/h11-12,24H,3-10,13-23H2,1-2H3,(H,27,28)/b12-11-
InChIKeyLUCUQGUIQKKPRA-QXMHVHEDSA-N
XLogP7.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.99
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

19-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134743742
5-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctanoic acid
CID 138257465
5-[(Z)-tetracos-15-enoyl]oxyhexadecanoic acid
CID 134760830
5-[(Z)-heptadec-9-enoyl]oxynonanoic acid
CID 138149266
5-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid
CID 134765091
5-[(Z)-tridec-9-enoyl]oxyoctanoic acid
CID 138281286
5-[(Z)-docos-13-enoyl]oxyheptadecanoic acid
CID 134774327
5-[(Z)-nonadec-9-enoyl]oxynonanoic acid
CID 138195736
5-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134750787
6-[(Z)-tetracos-15-enoyl]oxypentadecanoic acid
CID 134768019
13-[(E)-hexadec-9-enoyl]oxyoctadecanoic acid
CID 171042638
8-[(Z)-docos-13-enoyl]oxyicosanoic acid
CID 134784254

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-octadec-9-enoyl]oxyoctanoic acid?
The IUPAC name of 5-[(Z)-octadec-9-enoyl]oxyoctanoic acid (CID 138206071) is 5-[(Z)-octadec-9-enoyl]oxyoctanoic acid.
What is the SMILES notation for 5-[(Z)-octadec-9-enoyl]oxyoctanoic acid?
The canonical SMILES for 5-[(Z)-octadec-9-enoyl]oxyoctanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCC)CCCC(=O)O.
What is the InChIKey of 5-[(Z)-octadec-9-enoyl]oxyoctanoic acid?
The InChIKey is LUCUQGUIQKKPRA-QXMHVHEDSA-N. The full InChI is InChI=1S/C26H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26(29)30-24(20-4-2)21-19-22-25(27)28/h11-12,24H,3-10,13-23H2,1-2H3,(H,27,28)/b12-11-.
What are the key properties of 5-[(Z)-octadec-9-enoyl]oxyoctanoic acid?
5-[(Z)-octadec-9-enoyl]oxyoctanoic acid has a molecular weight of 424.67 g/mol, XLogP of 7.99, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-octadec-9-enoyl]oxyoctanoic acid is sourced from PubChem (CID 138206071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).