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

C21H38O4 — CID 138281286

IUPAC5-[(Z)-tridec-9-enoyl]oxyoctanoic acid
SMILESCCC/C=C\CCCCCCCC(=O)OC(CCC)CCCC(=O)O
InChIInChI=1S/C21H38O4/c1-3-5-6-7-8-9-10-11-12-13-18-21(24)25-19(15-4-2)16-14-17-20(22)23/h6-7,19H,3-5,8-18H2,1-2H3,(H,22,23)/b7-6-
InChIKeyVMTNLCPVJPMNLU-SREVYHEPSA-N
MW354.53 g/mol
LogP6.04
Rot. Bonds17

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

5-[(Z)-tridec-9-enoyl]oxyoctanoic acid (PubChem CID 138281286) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 5-[(Z)-tridec-9-enoyl]oxyoctanoic acid.

Molecular Properties

Compound Name5-[(Z)-tridec-9-enoyl]oxyoctanoic acid
PubChem CID138281286
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name5-[(Z)-tridec-9-enoyl]oxyoctanoic acid
SMILESCCC/C=C\CCCCCCCC(=O)OC(CCC)CCCC(=O)O
InChIInChI=1S/C21H38O4/c1-3-5-6-7-8-9-10-11-12-13-18-21(24)25-19(15-4-2)16-14-17-20(22)23/h6-7,19H,3-5,8-18H2,1-2H3,(H,22,23)/b7-6-
InChIKeyVMTNLCPVJPMNLU-SREVYHEPSA-N
XLogP6.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 56.04
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

5-[(Z)-octadec-9-enoyl]oxyoctanoic acid
CID 138206071
7-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxydecanoic acid
CID 138280532
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)-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
(Z)-9-[(Z)-tridec-9-enoyl]oxydocos-13-enoic acid
CID 138176538
9-[(Z)-octadec-9-enoyl]oxydocosanoic acid
CID 134764498

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-tridec-9-enoyl]oxyoctanoic acid?
The IUPAC name of 5-[(Z)-tridec-9-enoyl]oxyoctanoic acid (CID 138281286) is 5-[(Z)-tridec-9-enoyl]oxyoctanoic acid.
What is the SMILES notation for 5-[(Z)-tridec-9-enoyl]oxyoctanoic acid?
The canonical SMILES for 5-[(Z)-tridec-9-enoyl]oxyoctanoic acid is CCC/C=C\CCCCCCCC(=O)OC(CCC)CCCC(=O)O.
What is the InChIKey of 5-[(Z)-tridec-9-enoyl]oxyoctanoic acid?
The InChIKey is VMTNLCPVJPMNLU-SREVYHEPSA-N. The full InChI is InChI=1S/C21H38O4/c1-3-5-6-7-8-9-10-11-12-13-18-21(24)25-19(15-4-2)16-14-17-20(22)23/h6-7,19H,3-5,8-18H2,1-2H3,(H,22,23)/b7-6-.
What are the key properties of 5-[(Z)-tridec-9-enoyl]oxyoctanoic acid?
5-[(Z)-tridec-9-enoyl]oxyoctanoic acid has a molecular weight of 354.53 g/mol, XLogP of 6.04, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-tridec-9-enoyl]oxyoctanoic acid is sourced from PubChem (CID 138281286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).