3-methyl-4-methylidene-3-propanoyloxolan-2-one

C9H12O3 — CID 86219808

IUPAC3-methyl-4-methylidene-3-propanoyloxolan-2-one
SMILESC=C1COC(=O)C1(C)C(=O)CC
InChIInChI=1S/C9H12O3/c1-4-7(10)9(3)6(2)5-12-8(9)11/h2,4-5H2,1,3H3
InChIKeyOVTPTTPZLFBZHO-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds2

About 3-methyl-4-methylidene-3-propanoyloxolan-2-one

3-methyl-4-methylidene-3-propanoyloxolan-2-one (PubChem CID 86219808) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-methyl-4-methylidene-3-propanoyloxolan-2-one.

Molecular Properties

Compound Name3-methyl-4-methylidene-3-propanoyloxolan-2-one
PubChem CID86219808
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-methyl-4-methylidene-3-propanoyloxolan-2-one
SMILESC=C1COC(=O)C1(C)C(=O)CC
InChIInChI=1S/C9H12O3/c1-4-7(10)9(3)6(2)5-12-8(9)11/h2,4-5H2,1,3H3
InChIKeyOVTPTTPZLFBZHO-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-methylidene-3-propanoyloxolan-2-one?
The IUPAC name of 3-methyl-4-methylidene-3-propanoyloxolan-2-one (CID 86219808) is 3-methyl-4-methylidene-3-propanoyloxolan-2-one.
What is the SMILES notation for 3-methyl-4-methylidene-3-propanoyloxolan-2-one?
The canonical SMILES for 3-methyl-4-methylidene-3-propanoyloxolan-2-one is C=C1COC(=O)C1(C)C(=O)CC.
What is the InChIKey of 3-methyl-4-methylidene-3-propanoyloxolan-2-one?
The InChIKey is OVTPTTPZLFBZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-4-7(10)9(3)6(2)5-12-8(9)11/h2,4-5H2,1,3H3.
What are the key properties of 3-methyl-4-methylidene-3-propanoyloxolan-2-one?
3-methyl-4-methylidene-3-propanoyloxolan-2-one has a molecular weight of 168.19 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-methylidene-3-propanoyloxolan-2-one is sourced from PubChem (CID 86219808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).