4-hydroxy-3-methylideneoxolan-2-one

C5H6O3 — CID 5318286

IUPAC4-hydroxy-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OCC1O
InChIInChI=1S/C5H6O3/c1-3-4(6)2-8-5(3)7/h4,6H,1-2H2
InChIKeyBFLSLERVRLOFCX-UHFFFAOYSA-N
MW114.10 g/mol
LogP-0.54
Rot. Bonds

About 4-hydroxy-3-methylideneoxolan-2-one

4-hydroxy-3-methylideneoxolan-2-one (PubChem CID 5318286) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is 4-hydroxy-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methylideneoxolan-2-one
PubChem CID5318286
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Name4-hydroxy-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OCC1O
InChIInChI=1S/C5H6O3/c1-3-4(6)2-8-5(3)7/h4,6H,1-2H2
InChIKeyBFLSLERVRLOFCX-UHFFFAOYSA-N
XLogP-0.54
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 ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methylideneoxolan-2-one?
The IUPAC name of 4-hydroxy-3-methylideneoxolan-2-one (CID 5318286) is 4-hydroxy-3-methylideneoxolan-2-one.
What is the SMILES notation for 4-hydroxy-3-methylideneoxolan-2-one?
The canonical SMILES for 4-hydroxy-3-methylideneoxolan-2-one is C=C1C(=O)OCC1O.
What is the InChIKey of 4-hydroxy-3-methylideneoxolan-2-one?
The InChIKey is BFLSLERVRLOFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3/c1-3-4(6)2-8-5(3)7/h4,6H,1-2H2.
What are the key properties of 4-hydroxy-3-methylideneoxolan-2-one?
4-hydroxy-3-methylideneoxolan-2-one has a molecular weight of 114.10 g/mol, XLogP of -0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methylideneoxolan-2-one is sourced from PubChem (CID 5318286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).