1-(dioxiran-3-yl)-2-methyl-3-(oxiran-2-yl)propan-2-ol

C7H12O4 — CID 87133651

IUPAC1-(dioxiran-3-yl)-2-methyl-3-(oxiran-2-yl)propan-2-ol
SMILESCC(O)(CC1CO1)CC1OO1
InChIInChI=1S/C7H12O4/c1-7(8,2-5-4-9-5)3-6-10-11-6/h5-6,8H,2-4H2,1H3
InChIKeyBLUGECARVPBHDB-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.20
Rot. Bonds4

About 1-(dioxiran-3-yl)-2-methyl-3-(oxiran-2-yl)propan-2-ol

1-(dioxiran-3-yl)-2-methyl-3-(oxiran-2-yl)propan-2-ol (PubChem CID 87133651) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 1-(dioxiran-3-yl)-2-methyl-3-(oxiran-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-(dioxiran-3-yl)-2-methyl-3-(oxiran-2-yl)propan-2-ol
PubChem CID87133651
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name1-(dioxiran-3-yl)-2-methyl-3-(oxiran-2-yl)propan-2-ol
SMILESCC(O)(CC1CO1)CC1OO1
InChIInChI=1S/C7H12O4/c1-7(8,2-5-4-9-5)3-6-10-11-6/h5-6,8H,2-4H2,1H3
InChIKeyBLUGECARVPBHDB-UHFFFAOYSA-N
XLogP0.20
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(dioxiran-3-yl)-2-methyl-3-(oxiran-2-yl)propan-2-ol?
The IUPAC name of 1-(dioxiran-3-yl)-2-methyl-3-(oxiran-2-yl)propan-2-ol (CID 87133651) is 1-(dioxiran-3-yl)-2-methyl-3-(oxiran-2-yl)propan-2-ol.
What is the SMILES notation for 1-(dioxiran-3-yl)-2-methyl-3-(oxiran-2-yl)propan-2-ol?
The canonical SMILES for 1-(dioxiran-3-yl)-2-methyl-3-(oxiran-2-yl)propan-2-ol is CC(O)(CC1CO1)CC1OO1.
What is the InChIKey of 1-(dioxiran-3-yl)-2-methyl-3-(oxiran-2-yl)propan-2-ol?
The InChIKey is BLUGECARVPBHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-7(8,2-5-4-9-5)3-6-10-11-6/h5-6,8H,2-4H2,1H3.
What are the key properties of 1-(dioxiran-3-yl)-2-methyl-3-(oxiran-2-yl)propan-2-ol?
1-(dioxiran-3-yl)-2-methyl-3-(oxiran-2-yl)propan-2-ol has a molecular weight of 160.17 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dioxiran-3-yl)-2-methyl-3-(oxiran-2-yl)propan-2-ol is sourced from PubChem (CID 87133651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).