3,3-dihydroxyoxirane-2-carbaldehyde

C3H4O4 — CID 90241709

IUPAC3,3-dihydroxyoxirane-2-carbaldehyde
SMILESO=CC1OC1(O)O
InChIInChI=1S/C3H4O4/c4-1-2-3(5,6)7-2/h1-2,5-6H
InChIKeyNIFUZZKYLUTREY-UHFFFAOYSA-N
MW104.06 g/mol
LogP-1.78
Rot. Bonds1

About 3,3-dihydroxyoxirane-2-carbaldehyde

3,3-dihydroxyoxirane-2-carbaldehyde (PubChem CID 90241709) has the molecular formula C3H4O4 and a molecular weight of 104.06 g/mol. Its IUPAC name is 3,3-dihydroxyoxirane-2-carbaldehyde.

Molecular Properties

Compound Name3,3-dihydroxyoxirane-2-carbaldehyde
PubChem CID90241709
Molecular FormulaC3H4O4
Molecular Weight104.06 g/mol
Exact Mass104.01
IUPAC Name3,3-dihydroxyoxirane-2-carbaldehyde
SMILESO=CC1OC1(O)O
InChIInChI=1S/C3H4O4/c4-1-2-3(5,6)7-2/h1-2,5-6H
InChIKeyNIFUZZKYLUTREY-UHFFFAOYSA-N
XLogP-1.78
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.06
LogP ≤ 5-1.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxyoxirane-2-carbaldehyde?
The IUPAC name of 3,3-dihydroxyoxirane-2-carbaldehyde (CID 90241709) is 3,3-dihydroxyoxirane-2-carbaldehyde.
What is the SMILES notation for 3,3-dihydroxyoxirane-2-carbaldehyde?
The canonical SMILES for 3,3-dihydroxyoxirane-2-carbaldehyde is O=CC1OC1(O)O.
What is the InChIKey of 3,3-dihydroxyoxirane-2-carbaldehyde?
The InChIKey is NIFUZZKYLUTREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O4/c4-1-2-3(5,6)7-2/h1-2,5-6H.
What are the key properties of 3,3-dihydroxyoxirane-2-carbaldehyde?
3,3-dihydroxyoxirane-2-carbaldehyde has a molecular weight of 104.06 g/mol, XLogP of -1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxyoxirane-2-carbaldehyde is sourced from PubChem (CID 90241709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).