bis[(Z)-octadec-9-enyl] 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate

C43H78O6 — CID 176951930

IUPACbis[(Z)-octadec-9-enyl] 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)C1OC(C)(C)OC1C(=O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H78O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-46-41(44)39-40(49-43(3,4)48-39)42(45)47-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,39-40H,5-18,23-38H2,1-4H3/b21-19-,22-20-
InChIKeyMIKPFYBKGGFXCP-WRBBJXAJSA-N
MW691.09 g/mol
LogP12.67
Rot. Bonds34

About bis[(Z)-octadec-9-enyl] 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate

bis[(Z)-octadec-9-enyl] 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 176951930) has the molecular formula C43H78O6 and a molecular weight of 691.09 g/mol. Its IUPAC name is bis[(Z)-octadec-9-enyl] 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namebis[(Z)-octadec-9-enyl] 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
PubChem CID176951930
Molecular FormulaC43H78O6
Molecular Weight691.09 g/mol
Exact Mass690.58
IUPAC Namebis[(Z)-octadec-9-enyl] 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)C1OC(C)(C)OC1C(=O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H78O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-46-41(44)39-40(49-43(3,4)48-39)42(45)47-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,39-40H,5-18,23-38H2,1-4H3/b21-19-,22-20-
InChIKeyMIKPFYBKGGFXCP-WRBBJXAJSA-N
XLogP12.67
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.09
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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] 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of bis[(Z)-octadec-9-enyl] 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate (CID 176951930) is bis[(Z)-octadec-9-enyl] 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for bis[(Z)-octadec-9-enyl] 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for bis[(Z)-octadec-9-enyl] 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate is CCCCCCCC/C=C\CCCCCCCCOC(=O)C1OC(C)(C)OC1C(=O)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of bis[(Z)-octadec-9-enyl] 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is MIKPFYBKGGFXCP-WRBBJXAJSA-N. The full InChI is InChI=1S/C43H78O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-46-41(44)39-40(49-43(3,4)48-39)42(45)47-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,39-40H,5-18,23-38H2,1-4H3/b21-19-,22-20-.
What are the key properties of bis[(Z)-octadec-9-enyl] 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
bis[(Z)-octadec-9-enyl] 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 691.09 g/mol, XLogP of 12.67, 34 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] 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 176951930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).