3-(2-fluoro-3-methylbut-3-en-2-yl)oxyoxolan-2-one

C9H13FO3 — CID 123631242

IUPAC3-(2-fluoro-3-methylbut-3-en-2-yl)oxyoxolan-2-one
SMILESC=C(C)C(C)(F)OC1CCOC1=O
InChIInChI=1S/C9H13FO3/c1-6(2)9(3,10)13-7-4-5-12-8(7)11/h7H,1,4-5H2,2-3H3
InChIKeySBWMCVWVZPBJQY-UHFFFAOYSA-N
MW188.20 g/mol
LogP1.58
Rot. Bonds3

About 3-(2-fluoro-3-methylbut-3-en-2-yl)oxyoxolan-2-one

3-(2-fluoro-3-methylbut-3-en-2-yl)oxyoxolan-2-one (PubChem CID 123631242) has the molecular formula C9H13FO3 and a molecular weight of 188.20 g/mol. Its IUPAC name is 3-(2-fluoro-3-methylbut-3-en-2-yl)oxyoxolan-2-one.

Molecular Properties

Compound Name3-(2-fluoro-3-methylbut-3-en-2-yl)oxyoxolan-2-one
PubChem CID123631242
Molecular FormulaC9H13FO3
Molecular Weight188.20 g/mol
Exact Mass188.08
IUPAC Name3-(2-fluoro-3-methylbut-3-en-2-yl)oxyoxolan-2-one
SMILESC=C(C)C(C)(F)OC1CCOC1=O
InChIInChI=1S/C9H13FO3/c1-6(2)9(3,10)13-7-4-5-12-8(7)11/h7H,1,4-5H2,2-3H3
InChIKeySBWMCVWVZPBJQY-UHFFFAOYSA-N
XLogP1.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-3-methylbut-3-en-2-yl)oxyoxolan-2-one?
The IUPAC name of 3-(2-fluoro-3-methylbut-3-en-2-yl)oxyoxolan-2-one (CID 123631242) is 3-(2-fluoro-3-methylbut-3-en-2-yl)oxyoxolan-2-one.
What is the SMILES notation for 3-(2-fluoro-3-methylbut-3-en-2-yl)oxyoxolan-2-one?
The canonical SMILES for 3-(2-fluoro-3-methylbut-3-en-2-yl)oxyoxolan-2-one is C=C(C)C(C)(F)OC1CCOC1=O.
What is the InChIKey of 3-(2-fluoro-3-methylbut-3-en-2-yl)oxyoxolan-2-one?
The InChIKey is SBWMCVWVZPBJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO3/c1-6(2)9(3,10)13-7-4-5-12-8(7)11/h7H,1,4-5H2,2-3H3.
What are the key properties of 3-(2-fluoro-3-methylbut-3-en-2-yl)oxyoxolan-2-one?
3-(2-fluoro-3-methylbut-3-en-2-yl)oxyoxolan-2-one has a molecular weight of 188.20 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-3-methylbut-3-en-2-yl)oxyoxolan-2-one is sourced from PubChem (CID 123631242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).