3-hydroperoxypropane-1,2-diol;2-methyloxirane;oxirane

C8H18O6 — CID 174854855

IUPAC3-hydroperoxypropane-1,2-diol;2-methyloxirane;oxirane
SMILESC1CO1.CC1CO1.OCC(O)COO
InChIInChI=1S/C3H8O4.C3H6O.C2H4O/c4-1-3(5)2-7-6;1-3-2-4-3;1-2-3-1/h3-6H,1-2H2;3H,2H2,1H3;1-2H2
InChIKeyQSRKSDRZZUBDOC-UHFFFAOYSA-N
MW210.23 g/mol
LogP-0.75
Rot. Bonds3

About 3-hydroperoxypropane-1,2-diol;2-methyloxirane;oxirane

3-hydroperoxypropane-1,2-diol;2-methyloxirane;oxirane (PubChem CID 174854855) has the molecular formula C8H18O6 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-hydroperoxypropane-1,2-diol;2-methyloxirane;oxirane.

Molecular Properties

Compound Name3-hydroperoxypropane-1,2-diol;2-methyloxirane;oxirane
PubChem CID174854855
Molecular FormulaC8H18O6
Molecular Weight210.23 g/mol
Exact Mass210.11
IUPAC Name3-hydroperoxypropane-1,2-diol;2-methyloxirane;oxirane
SMILESC1CO1.CC1CO1.OCC(O)COO
InChIInChI=1S/C3H8O4.C3H6O.C2H4O/c4-1-3(5)2-7-6;1-3-2-4-3;1-2-3-1/h3-6H,1-2H2;3H,2H2,1H3;1-2H2
InChIKeyQSRKSDRZZUBDOC-UHFFFAOYSA-N
XLogP-0.75
TPSA94.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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 3-hydroperoxypropane-1,2-diol;2-methyloxirane;oxirane?
The IUPAC name of 3-hydroperoxypropane-1,2-diol;2-methyloxirane;oxirane (CID 174854855) is 3-hydroperoxypropane-1,2-diol;2-methyloxirane;oxirane.
What is the SMILES notation for 3-hydroperoxypropane-1,2-diol;2-methyloxirane;oxirane?
The canonical SMILES for 3-hydroperoxypropane-1,2-diol;2-methyloxirane;oxirane is C1CO1.CC1CO1.OCC(O)COO.
What is the InChIKey of 3-hydroperoxypropane-1,2-diol;2-methyloxirane;oxirane?
The InChIKey is QSRKSDRZZUBDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O4.C3H6O.C2H4O/c4-1-3(5)2-7-6;1-3-2-4-3;1-2-3-1/h3-6H,1-2H2;3H,2H2,1H3;1-2H2.
What are the key properties of 3-hydroperoxypropane-1,2-diol;2-methyloxirane;oxirane?
3-hydroperoxypropane-1,2-diol;2-methyloxirane;oxirane has a molecular weight of 210.23 g/mol, XLogP of -0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxypropane-1,2-diol;2-methyloxirane;oxirane is sourced from PubChem (CID 174854855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).