bis[(Z)-octadec-9-enyl] butanedioate

C40H74O4 — CID 87257062

IUPACbis[(Z)-octadec-9-enyl] butanedioate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CCC(=O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C40H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43-39(41)35-36-40(42)44-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38H2,1-2H3/b19-17-,20-18-
InChIKeyCYWULYVFEMUWRX-CLFAGFIQSA-N
MW619.03 g/mol
LogP12.93
Rot. Bonds35

About bis[(Z)-octadec-9-enyl] butanedioate

bis[(Z)-octadec-9-enyl] butanedioate (PubChem CID 87257062) has the molecular formula C40H74O4 and a molecular weight of 619.03 g/mol. Its IUPAC name is bis[(Z)-octadec-9-enyl] butanedioate.

Molecular Properties

Compound Namebis[(Z)-octadec-9-enyl] butanedioate
PubChem CID87257062
Molecular FormulaC40H74O4
Molecular Weight619.03 g/mol
Exact Mass618.56
IUPAC Namebis[(Z)-octadec-9-enyl] butanedioate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CCC(=O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C40H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43-39(41)35-36-40(42)44-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38H2,1-2H3/b19-17-,20-18-
InChIKeyCYWULYVFEMUWRX-CLFAGFIQSA-N
XLogP12.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.03
LogP ≤ 512.93
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 bis[(Z)-octadec-9-enyl] butanedioate?
The IUPAC name of bis[(Z)-octadec-9-enyl] butanedioate (CID 87257062) is bis[(Z)-octadec-9-enyl] butanedioate.
What is the SMILES notation for bis[(Z)-octadec-9-enyl] butanedioate?
The canonical SMILES for bis[(Z)-octadec-9-enyl] butanedioate is CCCCCCCC/C=C\CCCCCCCCOC(=O)CCC(=O)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of bis[(Z)-octadec-9-enyl] butanedioate?
The InChIKey is CYWULYVFEMUWRX-CLFAGFIQSA-N. The full InChI is InChI=1S/C40H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43-39(41)35-36-40(42)44-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38H2,1-2H3/b19-17-,20-18-.
What are the key properties of bis[(Z)-octadec-9-enyl] butanedioate?
bis[(Z)-octadec-9-enyl] butanedioate has a molecular weight of 619.03 g/mol, XLogP of 12.93, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-octadec-9-enyl] butanedioate is sourced from PubChem (CID 87257062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).