(3E)-3-(hydroxymethylidene)oxolan-2-one

C5H6O3 — CID 10898682

IUPAC(3E)-3-(hydroxymethylidene)oxolan-2-one
SMILESO=C1OCC/C1=C\O
InChIInChI=1S/C5H6O3/c6-3-4-1-2-8-5(4)7/h3,6H,1-2H2/b4-3+
InChIKeyGGRJUIXFWSHXPX-ONEGZZNKSA-N
MW114.10 g/mol
LogP0.38
Rot. Bonds

About (3E)-3-(hydroxymethylidene)oxolan-2-one

(3E)-3-(hydroxymethylidene)oxolan-2-one (PubChem CID 10898682) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is (3E)-3-(hydroxymethylidene)oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-(hydroxymethylidene)oxolan-2-one
PubChem CID10898682
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Name(3E)-3-(hydroxymethylidene)oxolan-2-one
SMILESO=C1OCC/C1=C\O
InChIInChI=1S/C5H6O3/c6-3-4-1-2-8-5(4)7/h3,6H,1-2H2/b4-3+
InChIKeyGGRJUIXFWSHXPX-ONEGZZNKSA-N
XLogP0.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(hydroxymethylidene)oxolan-2-one?
The IUPAC name of (3E)-3-(hydroxymethylidene)oxolan-2-one (CID 10898682) is (3E)-3-(hydroxymethylidene)oxolan-2-one.
What is the SMILES notation for (3E)-3-(hydroxymethylidene)oxolan-2-one?
The canonical SMILES for (3E)-3-(hydroxymethylidene)oxolan-2-one is O=C1OCC/C1=C\O.
What is the InChIKey of (3E)-3-(hydroxymethylidene)oxolan-2-one?
The InChIKey is GGRJUIXFWSHXPX-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H6O3/c6-3-4-1-2-8-5(4)7/h3,6H,1-2H2/b4-3+.
What are the key properties of (3E)-3-(hydroxymethylidene)oxolan-2-one?
(3E)-3-(hydroxymethylidene)oxolan-2-one has a molecular weight of 114.10 g/mol, XLogP of 0.38, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(hydroxymethylidene)oxolan-2-one is sourced from PubChem (CID 10898682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).