[(Z)-octadec-9-enyl] (Z)-octadec-9-enoate

C36H68O2 — CID 5364672

IUPAC[(Z)-octadec-9-enyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-35H2,1-2H3/b19-17-,20-18-
InChIKeyBARWIPMJPCRCTP-CLFAGFIQSA-N
MW532.94 g/mol
LogP12.60
Rot. Bonds31

About [(Z)-octadec-9-enyl] (Z)-octadec-9-enoate

[(Z)-octadec-9-enyl] (Z)-octadec-9-enoate (PubChem CID 5364672) has the molecular formula C36H68O2 and a molecular weight of 532.94 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] (Z)-octadec-9-enoate
PubChem CID5364672
Molecular FormulaC36H68O2
Molecular Weight532.94 g/mol
Exact Mass532.52
IUPAC Name[(Z)-octadec-9-enyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-35H2,1-2H3/b19-17-,20-18-
InChIKeyBARWIPMJPCRCTP-CLFAGFIQSA-N
XLogP12.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.94
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(Z)-octadec-9-enyl] (Z)-octadec-9-enoate?
The IUPAC name of [(Z)-octadec-9-enyl] (Z)-octadec-9-enoate (CID 5364672) is [(Z)-octadec-9-enyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(Z)-octadec-9-enyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(Z)-octadec-9-enyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(Z)-octadec-9-enyl] (Z)-octadec-9-enoate?
The InChIKey is BARWIPMJPCRCTP-CLFAGFIQSA-N. The full InChI is InChI=1S/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-35H2,1-2H3/b19-17-,20-18-.
What are the key properties of [(Z)-octadec-9-enyl] (Z)-octadec-9-enoate?
[(Z)-octadec-9-enyl] (Z)-octadec-9-enoate has a molecular weight of 532.94 g/mol, XLogP of 12.60, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-octadec-9-enyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 5364672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).