5-[(Z)-hexadec-9-enoyl]oxyoctadecanoate

C34H63O4- — CID 126456523

IUPAC5-[(Z)-hexadec-9-enoyl]oxyoctadecanoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)[O-]
InChIInChI=1S/C34H64O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31-34(37)38-32(29-27-30-33(35)36)28-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,32H,3-12,14,16-31H2,1-2H3,(H,35,36)/p-1/b15-13-
InChIKeyHADGPAWFBKHJNM-SQFISAMPSA-M
MW535.87 g/mol
LogP9.78
Rot. Bonds30

About 5-[(Z)-hexadec-9-enoyl]oxyoctadecanoate

5-[(Z)-hexadec-9-enoyl]oxyoctadecanoate (PubChem CID 126456523) has the molecular formula C34H63O4- and a molecular weight of 535.87 g/mol. Its IUPAC name is 5-[(Z)-hexadec-9-enoyl]oxyoctadecanoate.

Molecular Properties

Compound Name5-[(Z)-hexadec-9-enoyl]oxyoctadecanoate
PubChem CID126456523
Molecular FormulaC34H63O4-
Molecular Weight535.87 g/mol
Exact Mass535.47
IUPAC Name5-[(Z)-hexadec-9-enoyl]oxyoctadecanoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)[O-]
InChIInChI=1S/C34H64O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31-34(37)38-32(29-27-30-33(35)36)28-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,32H,3-12,14,16-31H2,1-2H3,(H,35,36)/p-1/b15-13-
InChIKeyHADGPAWFBKHJNM-SQFISAMPSA-M
XLogP9.78
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.87
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-hexadec-9-enoyl]oxyoctadecanoate?
The IUPAC name of 5-[(Z)-hexadec-9-enoyl]oxyoctadecanoate (CID 126456523) is 5-[(Z)-hexadec-9-enoyl]oxyoctadecanoate.
What is the SMILES notation for 5-[(Z)-hexadec-9-enoyl]oxyoctadecanoate?
The canonical SMILES for 5-[(Z)-hexadec-9-enoyl]oxyoctadecanoate is CCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)[O-].
What is the InChIKey of 5-[(Z)-hexadec-9-enoyl]oxyoctadecanoate?
The InChIKey is HADGPAWFBKHJNM-SQFISAMPSA-M. The full InChI is InChI=1S/C34H64O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31-34(37)38-32(29-27-30-33(35)36)28-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,32H,3-12,14,16-31H2,1-2H3,(H,35,36)/p-1/b15-13-.
What are the key properties of 5-[(Z)-hexadec-9-enoyl]oxyoctadecanoate?
5-[(Z)-hexadec-9-enoyl]oxyoctadecanoate has a molecular weight of 535.87 g/mol, XLogP of 9.78, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-hexadec-9-enoyl]oxyoctadecanoate is sourced from PubChem (CID 126456523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).