1-[bis(2-methylpropoxy)methoxy]-2-methylpropane

C13H28O3 — CID 545394

IUPAC1-[bis(2-methylpropoxy)methoxy]-2-methylpropane
SMILESCC(C)COC(OCC(C)C)OCC(C)C
InChIInChI=1S/C13H28O3/c1-10(2)7-14-13(15-8-11(3)4)16-9-12(5)6/h10-13H,7-9H2,1-6H3
InChIKeyIVXPLWROXBUJSE-UHFFFAOYSA-N
MW232.36 g/mol
LogP3.29
Rot. Bonds9

About 1-[bis(2-methylpropoxy)methoxy]-2-methylpropane

1-[bis(2-methylpropoxy)methoxy]-2-methylpropane (PubChem CID 545394) has the molecular formula C13H28O3 and a molecular weight of 232.36 g/mol. Its IUPAC name is 1-[bis(2-methylpropoxy)methoxy]-2-methylpropane.

Molecular Properties

Compound Name1-[bis(2-methylpropoxy)methoxy]-2-methylpropane
PubChem CID545394
Molecular FormulaC13H28O3
Molecular Weight232.36 g/mol
Exact Mass232.20
IUPAC Name1-[bis(2-methylpropoxy)methoxy]-2-methylpropane
SMILESCC(C)COC(OCC(C)C)OCC(C)C
InChIInChI=1S/C13H28O3/c1-10(2)7-14-13(15-8-11(3)4)16-9-12(5)6/h10-13H,7-9H2,1-6H3
InChIKeyIVXPLWROXBUJSE-UHFFFAOYSA-N
XLogP3.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-methylpropoxy)methoxy]-2-methylpropane?
The IUPAC name of 1-[bis(2-methylpropoxy)methoxy]-2-methylpropane (CID 545394) is 1-[bis(2-methylpropoxy)methoxy]-2-methylpropane.
What is the SMILES notation for 1-[bis(2-methylpropoxy)methoxy]-2-methylpropane?
The canonical SMILES for 1-[bis(2-methylpropoxy)methoxy]-2-methylpropane is CC(C)COC(OCC(C)C)OCC(C)C.
What is the InChIKey of 1-[bis(2-methylpropoxy)methoxy]-2-methylpropane?
The InChIKey is IVXPLWROXBUJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O3/c1-10(2)7-14-13(15-8-11(3)4)16-9-12(5)6/h10-13H,7-9H2,1-6H3.
What are the key properties of 1-[bis(2-methylpropoxy)methoxy]-2-methylpropane?
1-[bis(2-methylpropoxy)methoxy]-2-methylpropane has a molecular weight of 232.36 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-methylpropoxy)methoxy]-2-methylpropane is sourced from PubChem (CID 545394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).