2-(chloromethyl)oxirane;3-(2,3-dihydroxypropylperoxy)propane-1,2-diol

C9H19ClO7 — CID 174844944

IUPAC2-(chloromethyl)oxirane;3-(2,3-dihydroxypropylperoxy)propane-1,2-diol
SMILESClCC1CO1.OCC(O)COOCC(O)CO
InChIInChI=1S/C6H14O6.C3H5ClO/c7-1-5(9)3-11-12-4-6(10)2-8;4-1-3-2-5-3/h5-10H,1-4H2;3H,1-2H2
InChIKeyATBJVDHOQSUHPX-UHFFFAOYSA-N
MW274.70 g/mol
LogP-1.74
Rot. Bonds8

About 2-(chloromethyl)oxirane;3-(2,3-dihydroxypropylperoxy)propane-1,2-diol

2-(chloromethyl)oxirane;3-(2,3-dihydroxypropylperoxy)propane-1,2-diol (PubChem CID 174844944) has the molecular formula C9H19ClO7 and a molecular weight of 274.70 g/mol. Its IUPAC name is 2-(chloromethyl)oxirane;3-(2,3-dihydroxypropylperoxy)propane-1,2-diol.

Molecular Properties

Compound Name2-(chloromethyl)oxirane;3-(2,3-dihydroxypropylperoxy)propane-1,2-diol
PubChem CID174844944
Molecular FormulaC9H19ClO7
Molecular Weight274.70 g/mol
Exact Mass274.08
IUPAC Name2-(chloromethyl)oxirane;3-(2,3-dihydroxypropylperoxy)propane-1,2-diol
SMILESClCC1CO1.OCC(O)COOCC(O)CO
InChIInChI=1S/C6H14O6.C3H5ClO/c7-1-5(9)3-11-12-4-6(10)2-8;4-1-3-2-5-3/h5-10H,1-4H2;3H,1-2H2
InChIKeyATBJVDHOQSUHPX-UHFFFAOYSA-N
XLogP-1.74
TPSA111.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 5-1.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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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Related Compounds

2-(chloro(113C)methyl)(2,3-13C2)oxirane
CID 76973011
2-(oxiran-2-ylmethoxymethyl)oxirane;bis(propane-1,2,3-triol)
CID 23284067
3-[4-(2,3-dihydroxypropylperoxy)butylperoxy]propane-1,2-diol
CID 174669486
disodium;bis(butane-1,2-diol);3-chloropropane-1,2-diol;oxiran-2-ylmethanol;chloride;hydroxide;hydrate
CID 157465590
1-chloro-3-(oxiran-2-yl)propan-2-ol
CID 24755102
2-methyl-1-(2-methylpropoxy)propane;oxiran-2-ylmethanol
CID 174542269
2-(chloromethyl)oxirane;pentachloro-λ5-stibane
CID 91666506
3-hydroperoxypropane-1,2-diol;2-methyloxirane;oxirane
CID 174854855
1,3-bis(sulfanyl)propan-2-ol;2-(chloromethyl)oxirane;dithiolan-4-ol
CID 157179877
2-(chloromethyl)oxirane;dihydroxy(oxo)silane
CID 88521113
3-(2,3-dihydroxypropoxy)propane-1,2-diol;1,5-dioxocane-3,7-diol
CID 159420507
2-(chloromethyl)oxirane;2-(2-hydroxyethylamino)ethanol
CID 6454463

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)oxirane;3-(2,3-dihydroxypropylperoxy)propane-1,2-diol?
The IUPAC name of 2-(chloromethyl)oxirane;3-(2,3-dihydroxypropylperoxy)propane-1,2-diol (CID 174844944) is 2-(chloromethyl)oxirane;3-(2,3-dihydroxypropylperoxy)propane-1,2-diol.
What is the SMILES notation for 2-(chloromethyl)oxirane;3-(2,3-dihydroxypropylperoxy)propane-1,2-diol?
The canonical SMILES for 2-(chloromethyl)oxirane;3-(2,3-dihydroxypropylperoxy)propane-1,2-diol is ClCC1CO1.OCC(O)COOCC(O)CO.
What is the InChIKey of 2-(chloromethyl)oxirane;3-(2,3-dihydroxypropylperoxy)propane-1,2-diol?
The InChIKey is ATBJVDHOQSUHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O6.C3H5ClO/c7-1-5(9)3-11-12-4-6(10)2-8;4-1-3-2-5-3/h5-10H,1-4H2;3H,1-2H2.
What are the key properties of 2-(chloromethyl)oxirane;3-(2,3-dihydroxypropylperoxy)propane-1,2-diol?
2-(chloromethyl)oxirane;3-(2,3-dihydroxypropylperoxy)propane-1,2-diol has a molecular weight of 274.70 g/mol, XLogP of -1.74, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)oxirane;3-(2,3-dihydroxypropylperoxy)propane-1,2-diol is sourced from PubChem (CID 174844944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).