oxirane-2-carbaldehyde;propane-1,2,3-triol

C6H12O5 — CID 87531271

IUPACoxirane-2-carbaldehyde;propane-1,2,3-triol
SMILESO=CC1CO1.OCC(O)CO
InChIInChI=1S/C3H8O3.C3H4O2/c4-1-3(6)2-5;4-1-3-2-5-3/h3-6H,1-2H2;1,3H,2H2
InChIKeyCOQGUAXYRJRZGR-UHFFFAOYSA-N
MW164.16 g/mol
LogP-2.08
Rot. Bonds3

About oxirane-2-carbaldehyde;propane-1,2,3-triol

oxirane-2-carbaldehyde;propane-1,2,3-triol (PubChem CID 87531271) has the molecular formula C6H12O5 and a molecular weight of 164.16 g/mol. Its IUPAC name is oxirane-2-carbaldehyde;propane-1,2,3-triol.

Molecular Properties

Compound Nameoxirane-2-carbaldehyde;propane-1,2,3-triol
PubChem CID87531271
Molecular FormulaC6H12O5
Molecular Weight164.16 g/mol
Exact Mass164.07
IUPAC Nameoxirane-2-carbaldehyde;propane-1,2,3-triol
SMILESO=CC1CO1.OCC(O)CO
InChIInChI=1S/C3H8O3.C3H4O2/c4-1-3(6)2-5;4-1-3-2-5-3/h3-6H,1-2H2;1,3H,2H2
InChIKeyCOQGUAXYRJRZGR-UHFFFAOYSA-N
XLogP-2.08
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-2.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxirane-2-carbaldehyde;propane-1,2,3-triol?
The IUPAC name of oxirane-2-carbaldehyde;propane-1,2,3-triol (CID 87531271) is oxirane-2-carbaldehyde;propane-1,2,3-triol.
What is the SMILES notation for oxirane-2-carbaldehyde;propane-1,2,3-triol?
The canonical SMILES for oxirane-2-carbaldehyde;propane-1,2,3-triol is O=CC1CO1.OCC(O)CO.
What is the InChIKey of oxirane-2-carbaldehyde;propane-1,2,3-triol?
The InChIKey is COQGUAXYRJRZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3.C3H4O2/c4-1-3(6)2-5;4-1-3-2-5-3/h3-6H,1-2H2;1,3H,2H2.
What are the key properties of oxirane-2-carbaldehyde;propane-1,2,3-triol?
oxirane-2-carbaldehyde;propane-1,2,3-triol has a molecular weight of 164.16 g/mol, XLogP of -2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxirane-2-carbaldehyde;propane-1,2,3-triol is sourced from PubChem (CID 87531271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).