1,1-di(propan-2-yloxy)butane

C10H22O2 — CID 19872223

IUPAC1,1-di(propan-2-yloxy)butane
SMILESCCCC(OC(C)C)OC(C)C
InChIInChI=1S/C10H22O2/c1-6-7-10(11-8(2)3)12-9(4)5/h8-10H,6-7H2,1-5H3
InChIKeyQOJSNHMWGGZTDQ-UHFFFAOYSA-N
MW174.28 g/mol
LogP2.96
Rot. Bonds6

About 1,1-di(propan-2-yloxy)butane

1,1-di(propan-2-yloxy)butane (PubChem CID 19872223) has the molecular formula C10H22O2 and a molecular weight of 174.28 g/mol. Its IUPAC name is 1,1-di(propan-2-yloxy)butane.

Molecular Properties

Compound Name1,1-di(propan-2-yloxy)butane
PubChem CID19872223
Molecular FormulaC10H22O2
Molecular Weight174.28 g/mol
Exact Mass174.16
IUPAC Name1,1-di(propan-2-yloxy)butane
SMILESCCCC(OC(C)C)OC(C)C
InChIInChI=1S/C10H22O2/c1-6-7-10(11-8(2)3)12-9(4)5/h8-10H,6-7H2,1-5H3
InChIKeyQOJSNHMWGGZTDQ-UHFFFAOYSA-N
XLogP2.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.28
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,1-di(propan-2-yloxy)butane?
The IUPAC name of 1,1-di(propan-2-yloxy)butane (CID 19872223) is 1,1-di(propan-2-yloxy)butane.
What is the SMILES notation for 1,1-di(propan-2-yloxy)butane?
The canonical SMILES for 1,1-di(propan-2-yloxy)butane is CCCC(OC(C)C)OC(C)C.
What is the InChIKey of 1,1-di(propan-2-yloxy)butane?
The InChIKey is QOJSNHMWGGZTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2/c1-6-7-10(11-8(2)3)12-9(4)5/h8-10H,6-7H2,1-5H3.
What are the key properties of 1,1-di(propan-2-yloxy)butane?
1,1-di(propan-2-yloxy)butane has a molecular weight of 174.28 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-di(propan-2-yloxy)butane is sourced from PubChem (CID 19872223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).