3-butoxy-5-methyl-2-(propoxymethyl)oxane

C14H28O3 — CID 90699176

IUPAC3-butoxy-5-methyl-2-(propoxymethyl)oxane
SMILESCCCCOC1CC(C)COC1COCCC
InChIInChI=1S/C14H28O3/c1-4-6-8-16-13-9-12(3)10-17-14(13)11-15-7-5-2/h12-14H,4-11H2,1-3H3
InChIKeyJXSQPPYTPIPVSZ-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.02
Rot. Bonds8

About 3-butoxy-5-methyl-2-(propoxymethyl)oxane

3-butoxy-5-methyl-2-(propoxymethyl)oxane (PubChem CID 90699176) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is 3-butoxy-5-methyl-2-(propoxymethyl)oxane.

Molecular Properties

Compound Name3-butoxy-5-methyl-2-(propoxymethyl)oxane
PubChem CID90699176
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name3-butoxy-5-methyl-2-(propoxymethyl)oxane
SMILESCCCCOC1CC(C)COC1COCCC
InChIInChI=1S/C14H28O3/c1-4-6-8-16-13-9-12(3)10-17-14(13)11-15-7-5-2/h12-14H,4-11H2,1-3H3
InChIKeyJXSQPPYTPIPVSZ-UHFFFAOYSA-N
XLogP3.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-butoxy-5-methyl-2-(propoxymethyl)oxane?
The IUPAC name of 3-butoxy-5-methyl-2-(propoxymethyl)oxane (CID 90699176) is 3-butoxy-5-methyl-2-(propoxymethyl)oxane.
What is the SMILES notation for 3-butoxy-5-methyl-2-(propoxymethyl)oxane?
The canonical SMILES for 3-butoxy-5-methyl-2-(propoxymethyl)oxane is CCCCOC1CC(C)COC1COCCC.
What is the InChIKey of 3-butoxy-5-methyl-2-(propoxymethyl)oxane?
The InChIKey is JXSQPPYTPIPVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3/c1-4-6-8-16-13-9-12(3)10-17-14(13)11-15-7-5-2/h12-14H,4-11H2,1-3H3.
What are the key properties of 3-butoxy-5-methyl-2-(propoxymethyl)oxane?
3-butoxy-5-methyl-2-(propoxymethyl)oxane has a molecular weight of 244.37 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-5-methyl-2-(propoxymethyl)oxane is sourced from PubChem (CID 90699176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).