3-(3-methylbut-2-enoyl)oxolan-2-one

C9H12O3 — CID 24978227

IUPAC3-(3-methylbut-2-enoyl)oxolan-2-one
SMILESCC(C)=CC(=O)C1CCOC1=O
InChIInChI=1S/C9H12O3/c1-6(2)5-8(10)7-3-4-12-9(7)11/h5,7H,3-4H2,1-2H3
InChIKeyXJGYUCUTWIAXAK-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds2

About 3-(3-methylbut-2-enoyl)oxolan-2-one

3-(3-methylbut-2-enoyl)oxolan-2-one (PubChem CID 24978227) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-(3-methylbut-2-enoyl)oxolan-2-one.

Molecular Properties

Compound Name3-(3-methylbut-2-enoyl)oxolan-2-one
PubChem CID24978227
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-(3-methylbut-2-enoyl)oxolan-2-one
SMILESCC(C)=CC(=O)C1CCOC1=O
InChIInChI=1S/C9H12O3/c1-6(2)5-8(10)7-3-4-12-9(7)11/h5,7H,3-4H2,1-2H3
InChIKeyXJGYUCUTWIAXAK-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-2-enoyl)oxolan-2-one?
The IUPAC name of 3-(3-methylbut-2-enoyl)oxolan-2-one (CID 24978227) is 3-(3-methylbut-2-enoyl)oxolan-2-one.
What is the SMILES notation for 3-(3-methylbut-2-enoyl)oxolan-2-one?
The canonical SMILES for 3-(3-methylbut-2-enoyl)oxolan-2-one is CC(C)=CC(=O)C1CCOC1=O.
What is the InChIKey of 3-(3-methylbut-2-enoyl)oxolan-2-one?
The InChIKey is XJGYUCUTWIAXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6(2)5-8(10)7-3-4-12-9(7)11/h5,7H,3-4H2,1-2H3.
What are the key properties of 3-(3-methylbut-2-enoyl)oxolan-2-one?
3-(3-methylbut-2-enoyl)oxolan-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-(3-methylbut-2-enoyl)oxolan-2-one is sourced from PubChem (CID 24978227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).