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

C42H78O4 — CID 20839591

IUPACbis[(Z)-octadec-9-enyl] hexanedioate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H78O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-45-41(43)37-33-34-38-42(44)46-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-40H2,1-2H3/b19-17-,20-18-
InChIKeyQZULIRBSQUIUTA-CLFAGFIQSA-N
MW647.08 g/mol
LogP13.71
Rot. Bonds37

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

bis[(Z)-octadec-9-enyl] hexanedioate (PubChem CID 20839591) has the molecular formula C42H78O4 and a molecular weight of 647.08 g/mol. Its IUPAC name is bis[(Z)-octadec-9-enyl] hexanedioate.

Molecular Properties

Compound Namebis[(Z)-octadec-9-enyl] hexanedioate
PubChem CID20839591
Molecular FormulaC42H78O4
Molecular Weight647.08 g/mol
Exact Mass646.59
IUPAC Namebis[(Z)-octadec-9-enyl] hexanedioate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H78O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-45-41(43)37-33-34-38-42(44)46-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-40H2,1-2H3/b19-17-,20-18-
InChIKeyQZULIRBSQUIUTA-CLFAGFIQSA-N
XLogP13.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.08
LogP ≤ 513.71
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] hexanedioate?
The IUPAC name of bis[(Z)-octadec-9-enyl] hexanedioate (CID 20839591) is bis[(Z)-octadec-9-enyl] hexanedioate.
What is the SMILES notation for bis[(Z)-octadec-9-enyl] hexanedioate?
The canonical SMILES for bis[(Z)-octadec-9-enyl] hexanedioate is CCCCCCCC/C=C\CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of bis[(Z)-octadec-9-enyl] hexanedioate?
The InChIKey is QZULIRBSQUIUTA-CLFAGFIQSA-N. The full InChI is InChI=1S/C42H78O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-45-41(43)37-33-34-38-42(44)46-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-40H2,1-2H3/b19-17-,20-18-.
What are the key properties of bis[(Z)-octadec-9-enyl] hexanedioate?
bis[(Z)-octadec-9-enyl] hexanedioate has a molecular weight of 647.08 g/mol, XLogP of 13.71, 37 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] hexanedioate is sourced from PubChem (CID 20839591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).