bis[(Z)-octadec-9-enyl] 2-[(Z)-octadec-9-enoyl]oxybutanedioate

C58H106O6 — CID 88633432

IUPACbis[(Z)-octadec-9-enyl] 2-[(Z)-octadec-9-enoyl]oxybutanedioate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CC(OC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C58H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-62-57(60)54-55(64-56(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)58(61)63-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,55H,4-24,31-54H2,1-3H3/b28-25-,29-26-,30-27-
InChIKeyPZOOQEPOTUOQCZ-IUPFWZBJSA-N
MW899.48 g/mol
LogP18.49
Rot. Bonds51

About bis[(Z)-octadec-9-enyl] 2-[(Z)-octadec-9-enoyl]oxybutanedioate

bis[(Z)-octadec-9-enyl] 2-[(Z)-octadec-9-enoyl]oxybutanedioate (PubChem CID 88633432) has the molecular formula C58H106O6 and a molecular weight of 899.48 g/mol. Its IUPAC name is bis[(Z)-octadec-9-enyl] 2-[(Z)-octadec-9-enoyl]oxybutanedioate.

Molecular Properties

Compound Namebis[(Z)-octadec-9-enyl] 2-[(Z)-octadec-9-enoyl]oxybutanedioate
PubChem CID88633432
Molecular FormulaC58H106O6
Molecular Weight899.48 g/mol
Exact Mass898.80
IUPAC Namebis[(Z)-octadec-9-enyl] 2-[(Z)-octadec-9-enoyl]oxybutanedioate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CC(OC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C58H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-62-57(60)54-55(64-56(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)58(61)63-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,55H,4-24,31-54H2,1-3H3/b28-25-,29-26-,30-27-
InChIKeyPZOOQEPOTUOQCZ-IUPFWZBJSA-N
XLogP18.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.48
LogP ≤ 518.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 bis[(Z)-octadec-9-enyl] 2-[(Z)-octadec-9-enoyl]oxybutanedioate?
The IUPAC name of bis[(Z)-octadec-9-enyl] 2-[(Z)-octadec-9-enoyl]oxybutanedioate (CID 88633432) is bis[(Z)-octadec-9-enyl] 2-[(Z)-octadec-9-enoyl]oxybutanedioate.
What is the SMILES notation for bis[(Z)-octadec-9-enyl] 2-[(Z)-octadec-9-enoyl]oxybutanedioate?
The canonical SMILES for bis[(Z)-octadec-9-enyl] 2-[(Z)-octadec-9-enoyl]oxybutanedioate is CCCCCCCC/C=C\CCCCCCCCOC(=O)CC(OC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of bis[(Z)-octadec-9-enyl] 2-[(Z)-octadec-9-enoyl]oxybutanedioate?
The InChIKey is PZOOQEPOTUOQCZ-IUPFWZBJSA-N. The full InChI is InChI=1S/C58H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-62-57(60)54-55(64-56(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)58(61)63-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,55H,4-24,31-54H2,1-3H3/b28-25-,29-26-,30-27-.
What are the key properties of bis[(Z)-octadec-9-enyl] 2-[(Z)-octadec-9-enoyl]oxybutanedioate?
bis[(Z)-octadec-9-enyl] 2-[(Z)-octadec-9-enoyl]oxybutanedioate has a molecular weight of 899.48 g/mol, XLogP of 18.49, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-octadec-9-enyl] 2-[(Z)-octadec-9-enoyl]oxybutanedioate is sourced from PubChem (CID 88633432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).