9-[(Z)-hexacos-15-enoyl]oxyhexacosanoic acid

C52H100O4 — CID 138279729

IUPAC9-[(Z)-hexacos-15-enoyl]oxyhexacosanoic acid
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C52H100O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-41-45-49-52(55)56-50(47-43-39-37-40-44-48-51(53)54)46-42-38-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h20-21,50H,3-19,22-49H2,1-2H3,(H,53,54)/b21-20-
InChIKeyVHZFVHFBFHJYHY-MRCUWXFGSA-N
MW789.37 g/mol
LogP18.13
Rot. Bonds48

About 9-[(Z)-hexacos-15-enoyl]oxyhexacosanoic acid

9-[(Z)-hexacos-15-enoyl]oxyhexacosanoic acid (PubChem CID 138279729) has the molecular formula C52H100O4 and a molecular weight of 789.37 g/mol. Its IUPAC name is 9-[(Z)-hexacos-15-enoyl]oxyhexacosanoic acid.

Molecular Properties

Compound Name9-[(Z)-hexacos-15-enoyl]oxyhexacosanoic acid
PubChem CID138279729
Molecular FormulaC52H100O4
Molecular Weight789.37 g/mol
Exact Mass788.76
IUPAC Name9-[(Z)-hexacos-15-enoyl]oxyhexacosanoic acid
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C52H100O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-41-45-49-52(55)56-50(47-43-39-37-40-44-48-51(53)54)46-42-38-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h20-21,50H,3-19,22-49H2,1-2H3,(H,53,54)/b21-20-
InChIKeyVHZFVHFBFHJYHY-MRCUWXFGSA-N
XLogP18.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds48
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.37
LogP ≤ 518.13
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

(Z)-9-heptadecanoyloxyhexacos-15-enoic acid
CID 138158627
6-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134730265
14-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134726345
12-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134743453
9-[(Z)-octadec-9-enoyl]oxydocosanoic acid
CID 134764498
7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid
CID 138142268
9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134731283
13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid
CID 134749410
12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid
CID 134770292
17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134759185
10-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134732553
6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid
CID 134743447

Frequently Asked Questions

What is the IUPAC name of 9-[(Z)-hexacos-15-enoyl]oxyhexacosanoic acid?
The IUPAC name of 9-[(Z)-hexacos-15-enoyl]oxyhexacosanoic acid (CID 138279729) is 9-[(Z)-hexacos-15-enoyl]oxyhexacosanoic acid.
What is the SMILES notation for 9-[(Z)-hexacos-15-enoyl]oxyhexacosanoic acid?
The canonical SMILES for 9-[(Z)-hexacos-15-enoyl]oxyhexacosanoic acid is CCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCC)CCCCCCCC(=O)O.
What is the InChIKey of 9-[(Z)-hexacos-15-enoyl]oxyhexacosanoic acid?
The InChIKey is VHZFVHFBFHJYHY-MRCUWXFGSA-N. The full InChI is InChI=1S/C52H100O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-41-45-49-52(55)56-50(47-43-39-37-40-44-48-51(53)54)46-42-38-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h20-21,50H,3-19,22-49H2,1-2H3,(H,53,54)/b21-20-.
What are the key properties of 9-[(Z)-hexacos-15-enoyl]oxyhexacosanoic acid?
9-[(Z)-hexacos-15-enoyl]oxyhexacosanoic acid has a molecular weight of 789.37 g/mol, XLogP of 18.13, 48 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(Z)-hexacos-15-enoyl]oxyhexacosanoic acid is sourced from PubChem (CID 138279729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).