2,2-dihydroxyoxolan-3-one

C4H6O4 — CID 141279517

IUPAC2,2-dihydroxyoxolan-3-one
SMILESO=C1CCOC1(O)O
InChIInChI=1S/C4H6O4/c5-3-1-2-8-4(3,6)7/h6-7H,1-2H2
InChIKeyXJOIOSLMFPWURK-UHFFFAOYSA-N
MW118.09 g/mol
LogP-1.39
Rot. Bonds

About 2,2-dihydroxyoxolan-3-one

2,2-dihydroxyoxolan-3-one (PubChem CID 141279517) has the molecular formula C4H6O4 and a molecular weight of 118.09 g/mol. Its IUPAC name is 2,2-dihydroxyoxolan-3-one.

Molecular Properties

Compound Name2,2-dihydroxyoxolan-3-one
PubChem CID141279517
Molecular FormulaC4H6O4
Molecular Weight118.09 g/mol
Exact Mass118.03
IUPAC Name2,2-dihydroxyoxolan-3-one
SMILESO=C1CCOC1(O)O
InChIInChI=1S/C4H6O4/c5-3-1-2-8-4(3,6)7/h6-7H,1-2H2
InChIKeyXJOIOSLMFPWURK-UHFFFAOYSA-N
XLogP-1.39
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.09
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyloxolan-3-one
CID 13010294
2,5-dioxaspiro[3.4]octan-8-one
CID 155894796
2,2-dihydroxymorpholin-3-one
CID 175515836
1,10-dioxaspiro[4.5]decan-4-one
CID 130030580
7,7,9,9-tetramethyl-1-oxaspiro[4.5]decan-4-one
CID 165459405
2-methyl-2-(3-oxobutyl)oxolan-3-one
CID 130037810
(7R,9S)-7,9-dimethyl-1,8-dioxaspiro[4.5]decan-4-one
CID 165459407
3-hydroxy-3-(trifluoromethyl)oxan-4-one
CID 59735003
3-hydroxy-2,2-dimethyloxan-4-one
CID 14977609
tert-butyl 8-oxo-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 99114871
5-hydroxy-4,4,5-trimethyloxolan-3-one
CID 11252079
(5S)-1-oxaspiro[4.4]nonan-9-one
CID 10606823

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxyoxolan-3-one?
The IUPAC name of 2,2-dihydroxyoxolan-3-one (CID 141279517) is 2,2-dihydroxyoxolan-3-one.
What is the SMILES notation for 2,2-dihydroxyoxolan-3-one?
The canonical SMILES for 2,2-dihydroxyoxolan-3-one is O=C1CCOC1(O)O.
What is the InChIKey of 2,2-dihydroxyoxolan-3-one?
The InChIKey is XJOIOSLMFPWURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4/c5-3-1-2-8-4(3,6)7/h6-7H,1-2H2.
What are the key properties of 2,2-dihydroxyoxolan-3-one?
2,2-dihydroxyoxolan-3-one has a molecular weight of 118.09 g/mol, XLogP of -1.39, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxyoxolan-3-one is sourced from PubChem (CID 141279517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).