4-[[(E)-2-methoxyoctadec-4-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane

C25H48O4 — CID 5366247

IUPAC4-[[(E)-2-methoxyoctadec-4-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCCCCCCCCCCCC/C=C/CC(COCC1COC(C)(C)O1)OC
InChIInChI=1S/C25H48O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26-4)20-27-21-24-22-28-25(2,3)29-24/h17-18,23-24H,5-16,19-22H2,1-4H3/b18-17+
InChIKeyKRNHAYPEMBWGNE-ISLYRVAYSA-N
MW412.66 g/mol
LogP6.82
Rot. Bonds19

About 4-[[(E)-2-methoxyoctadec-4-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane

4-[[(E)-2-methoxyoctadec-4-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 5366247) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 4-[[(E)-2-methoxyoctadec-4-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-[[(E)-2-methoxyoctadec-4-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID5366247
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name4-[[(E)-2-methoxyoctadec-4-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCCCCCCCCCCCC/C=C/CC(COCC1COC(C)(C)O1)OC
InChIInChI=1S/C25H48O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26-4)20-27-21-24-22-28-25(2,3)29-24/h17-18,23-24H,5-16,19-22H2,1-4H3/b18-17+
InChIKeyKRNHAYPEMBWGNE-ISLYRVAYSA-N
XLogP6.82
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 56.82
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 4-[[(E)-2-methoxyoctadec-4-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-[[(E)-2-methoxyoctadec-4-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane (CID 5366247) is 4-[[(E)-2-methoxyoctadec-4-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-[[(E)-2-methoxyoctadec-4-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-[[(E)-2-methoxyoctadec-4-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane is CCCCCCCCCCCCC/C=C/CC(COCC1COC(C)(C)O1)OC.
What is the InChIKey of 4-[[(E)-2-methoxyoctadec-4-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is KRNHAYPEMBWGNE-ISLYRVAYSA-N. The full InChI is InChI=1S/C25H48O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26-4)20-27-21-24-22-28-25(2,3)29-24/h17-18,23-24H,5-16,19-22H2,1-4H3/b18-17+.
What are the key properties of 4-[[(E)-2-methoxyoctadec-4-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane?
4-[[(E)-2-methoxyoctadec-4-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 412.66 g/mol, XLogP of 6.82, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-methoxyoctadec-4-enoxy]methyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 5366247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).