4-propyldioxolane

C6H12O2 — CID 174817920

IUPAC4-propyldioxolane
SMILESCCCC1COOC1
InChIInChI=1S/C6H12O2/c1-2-3-6-4-7-8-5-6/h6H,2-5H2,1H3
InChIKeyXCEKGRNGOWULAU-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.36
Rot. Bonds2

About 4-propyldioxolane

4-propyldioxolane (PubChem CID 174817920) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 4-propyldioxolane.

Molecular Properties

Compound Name4-propyldioxolane
PubChem CID174817920
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name4-propyldioxolane
SMILESCCCC1COOC1
InChIInChI=1S/C6H12O2/c1-2-3-6-4-7-8-5-6/h6H,2-5H2,1H3
InChIKeyXCEKGRNGOWULAU-UHFFFAOYSA-N
XLogP1.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-propyl-1,3-dioxane
CID 12697738
2,5-dipropyl-1,3-dioxane
CID 21043213
2-tert-butyl-5-propyl-1,3-dioxane
CID 152649070
3-propyldioxetane
CID 20778371
2-propyl-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 22910604
2,2-difluoro-5-[2-(4-propylcyclohexyl)ethyl]-1,3-dioxane
CID 59875976
4-propyl-4,5-dihydro-3H-pyrazole
CID 123289792
ethane;propane;propylcyclopropane
CID 145406182
2,5-dipropyloxane
CID 118909754
CID 59269076
CID 59269076
methane;2-methyl-5-propyl-1,3-dioxane;5-methyl-2-propyl-1,3-dioxane
CID 157489835
2-(4-chlorocyclohexyl)-5-propyl-1,3-dioxane
CID 70491984

Frequently Asked Questions

What is the IUPAC name of 4-propyldioxolane?
The IUPAC name of 4-propyldioxolane (CID 174817920) is 4-propyldioxolane.
What is the SMILES notation for 4-propyldioxolane?
The canonical SMILES for 4-propyldioxolane is CCCC1COOC1.
What is the InChIKey of 4-propyldioxolane?
The InChIKey is XCEKGRNGOWULAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-2-3-6-4-7-8-5-6/h6H,2-5H2,1H3.
What are the key properties of 4-propyldioxolane?
4-propyldioxolane has a molecular weight of 116.16 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyldioxolane is sourced from PubChem (CID 174817920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).