2-(3-butan-2-yloxypropylperoxy)butan-2-ol

C11H24O4 — CID 90880125

IUPAC2-(3-butan-2-yloxypropylperoxy)butan-2-ol
SMILESCCC(C)OCCCOOC(C)(O)CC
InChIInChI=1S/C11H24O4/c1-5-10(3)13-8-7-9-14-15-11(4,12)6-2/h10,12H,5-9H2,1-4H3
InChIKeyBMIGITGIOKSMSW-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.26
Rot. Bonds9

About 2-(3-butan-2-yloxypropylperoxy)butan-2-ol

2-(3-butan-2-yloxypropylperoxy)butan-2-ol (PubChem CID 90880125) has the molecular formula C11H24O4 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-(3-butan-2-yloxypropylperoxy)butan-2-ol.

Molecular Properties

Compound Name2-(3-butan-2-yloxypropylperoxy)butan-2-ol
PubChem CID90880125
Molecular FormulaC11H24O4
Molecular Weight220.31 g/mol
Exact Mass220.17
IUPAC Name2-(3-butan-2-yloxypropylperoxy)butan-2-ol
SMILESCCC(C)OCCCOOC(C)(O)CC
InChIInChI=1S/C11H24O4/c1-5-10(3)13-8-7-9-14-15-11(4,12)6-2/h10,12H,5-9H2,1-4H3
InChIKeyBMIGITGIOKSMSW-UHFFFAOYSA-N
XLogP2.26
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-yloxypropylperoxy)butan-2-ol?
The IUPAC name of 2-(3-butan-2-yloxypropylperoxy)butan-2-ol (CID 90880125) is 2-(3-butan-2-yloxypropylperoxy)butan-2-ol.
What is the SMILES notation for 2-(3-butan-2-yloxypropylperoxy)butan-2-ol?
The canonical SMILES for 2-(3-butan-2-yloxypropylperoxy)butan-2-ol is CCC(C)OCCCOOC(C)(O)CC.
What is the InChIKey of 2-(3-butan-2-yloxypropylperoxy)butan-2-ol?
The InChIKey is BMIGITGIOKSMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O4/c1-5-10(3)13-8-7-9-14-15-11(4,12)6-2/h10,12H,5-9H2,1-4H3.
What are the key properties of 2-(3-butan-2-yloxypropylperoxy)butan-2-ol?
2-(3-butan-2-yloxypropylperoxy)butan-2-ol has a molecular weight of 220.31 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-yloxypropylperoxy)butan-2-ol is sourced from PubChem (CID 90880125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).