12-[(Z)-octadec-9-enoyl]oxyoctadecanoate

C36H67O4- — CID 126456511

IUPAC12-[(Z)-octadec-9-enoyl]oxyoctadecanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C36H68O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-22-25-29-33-36(39)40-34(30-26-8-6-4-2)31-27-23-20-18-19-21-24-28-32-35(37)38/h13-14,34H,3-12,15-33H2,1-2H3,(H,37,38)/p-1/b14-13-
InChIKeyOCHJVQODRYVDAA-YPKPFQOOSA-M
MW563.93 g/mol
LogP10.56
Rot. Bonds32

About 12-[(Z)-octadec-9-enoyl]oxyoctadecanoate

12-[(Z)-octadec-9-enoyl]oxyoctadecanoate (PubChem CID 126456511) has the molecular formula C36H67O4- and a molecular weight of 563.93 g/mol. Its IUPAC name is 12-[(Z)-octadec-9-enoyl]oxyoctadecanoate.

Molecular Properties

Compound Name12-[(Z)-octadec-9-enoyl]oxyoctadecanoate
PubChem CID126456511
Molecular FormulaC36H67O4-
Molecular Weight563.93 g/mol
Exact Mass563.50
IUPAC Name12-[(Z)-octadec-9-enoyl]oxyoctadecanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C36H68O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-22-25-29-33-36(39)40-34(30-26-8-6-4-2)31-27-23-20-18-19-21-24-28-32-35(37)38/h13-14,34H,3-12,15-33H2,1-2H3,(H,37,38)/p-1/b14-13-
InChIKeyOCHJVQODRYVDAA-YPKPFQOOSA-M
XLogP10.56
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.93
LogP ≤ 510.56
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 12-[(Z)-octadec-9-enoyl]oxyoctadecanoate?
The IUPAC name of 12-[(Z)-octadec-9-enoyl]oxyoctadecanoate (CID 126456511) is 12-[(Z)-octadec-9-enoyl]oxyoctadecanoate.
What is the SMILES notation for 12-[(Z)-octadec-9-enoyl]oxyoctadecanoate?
The canonical SMILES for 12-[(Z)-octadec-9-enoyl]oxyoctadecanoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)[O-].
What is the InChIKey of 12-[(Z)-octadec-9-enoyl]oxyoctadecanoate?
The InChIKey is OCHJVQODRYVDAA-YPKPFQOOSA-M. The full InChI is InChI=1S/C36H68O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-22-25-29-33-36(39)40-34(30-26-8-6-4-2)31-27-23-20-18-19-21-24-28-32-35(37)38/h13-14,34H,3-12,15-33H2,1-2H3,(H,37,38)/p-1/b14-13-.
What are the key properties of 12-[(Z)-octadec-9-enoyl]oxyoctadecanoate?
12-[(Z)-octadec-9-enoyl]oxyoctadecanoate has a molecular weight of 563.93 g/mol, XLogP of 10.56, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(Z)-octadec-9-enoyl]oxyoctadecanoate is sourced from PubChem (CID 126456511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).