4-hexyl-2-methyl-5-octyl-1,3-dioxolane

C18H36O2 — CID 565977

IUPAC4-hexyl-2-methyl-5-octyl-1,3-dioxolane
SMILESCCCCCCCCC1OC(C)OC1CCCCCC
InChIInChI=1S/C18H36O2/c1-4-6-8-10-11-13-15-18-17(19-16(3)20-18)14-12-9-7-5-2/h16-18H,4-15H2,1-3H3
InChIKeyZDBIBFKLFPIJKP-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.84
Rot. Bonds12

About 4-hexyl-2-methyl-5-octyl-1,3-dioxolane

4-hexyl-2-methyl-5-octyl-1,3-dioxolane (PubChem CID 565977) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is 4-hexyl-2-methyl-5-octyl-1,3-dioxolane.

Molecular Properties

Compound Name4-hexyl-2-methyl-5-octyl-1,3-dioxolane
PubChem CID565977
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name4-hexyl-2-methyl-5-octyl-1,3-dioxolane
SMILESCCCCCCCCC1OC(C)OC1CCCCCC
InChIInChI=1S/C18H36O2/c1-4-6-8-10-11-13-15-18-17(19-16(3)20-18)14-12-9-7-5-2/h16-18H,4-15H2,1-3H3
InChIKeyZDBIBFKLFPIJKP-UHFFFAOYSA-N
XLogP5.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hexyl-2-methyl-5-octyl-1,3-dioxolane?
The IUPAC name of 4-hexyl-2-methyl-5-octyl-1,3-dioxolane (CID 565977) is 4-hexyl-2-methyl-5-octyl-1,3-dioxolane.
What is the SMILES notation for 4-hexyl-2-methyl-5-octyl-1,3-dioxolane?
The canonical SMILES for 4-hexyl-2-methyl-5-octyl-1,3-dioxolane is CCCCCCCCC1OC(C)OC1CCCCCC.
What is the InChIKey of 4-hexyl-2-methyl-5-octyl-1,3-dioxolane?
The InChIKey is ZDBIBFKLFPIJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-4-6-8-10-11-13-15-18-17(19-16(3)20-18)14-12-9-7-5-2/h16-18H,4-15H2,1-3H3.
What are the key properties of 4-hexyl-2-methyl-5-octyl-1,3-dioxolane?
4-hexyl-2-methyl-5-octyl-1,3-dioxolane has a molecular weight of 284.48 g/mol, XLogP of 5.84, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-2-methyl-5-octyl-1,3-dioxolane is sourced from PubChem (CID 565977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).