3-acetyl-3-(furan-2-ylmethyl)oxolan-2-one

C11H12O4 — CID 103343694

IUPAC3-acetyl-3-(furan-2-ylmethyl)oxolan-2-one
SMILESCC(=O)C1(Cc2ccco2)CCOC1=O
InChIInChI=1S/C11H12O4/c1-8(12)11(4-6-15-10(11)13)7-9-3-2-5-14-9/h2-3,5H,4,6-7H2,1H3
InChIKeyQSFKISJOZJAPQE-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.34
Rot. Bonds3

About 3-acetyl-3-(furan-2-ylmethyl)oxolan-2-one

3-acetyl-3-(furan-2-ylmethyl)oxolan-2-one (PubChem CID 103343694) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 3-acetyl-3-(furan-2-ylmethyl)oxolan-2-one.

Molecular Properties

Compound Name3-acetyl-3-(furan-2-ylmethyl)oxolan-2-one
PubChem CID103343694
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name3-acetyl-3-(furan-2-ylmethyl)oxolan-2-one
SMILESCC(=O)C1(Cc2ccco2)CCOC1=O
InChIInChI=1S/C11H12O4/c1-8(12)11(4-6-15-10(11)13)7-9-3-2-5-14-9/h2-3,5H,4,6-7H2,1H3
InChIKeyQSFKISJOZJAPQE-UHFFFAOYSA-N
XLogP1.34
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-(furan-2-ylmethyl)oxolan-2-one?
The IUPAC name of 3-acetyl-3-(furan-2-ylmethyl)oxolan-2-one (CID 103343694) is 3-acetyl-3-(furan-2-ylmethyl)oxolan-2-one.
What is the SMILES notation for 3-acetyl-3-(furan-2-ylmethyl)oxolan-2-one?
The canonical SMILES for 3-acetyl-3-(furan-2-ylmethyl)oxolan-2-one is CC(=O)C1(Cc2ccco2)CCOC1=O.
What is the InChIKey of 3-acetyl-3-(furan-2-ylmethyl)oxolan-2-one?
The InChIKey is QSFKISJOZJAPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-8(12)11(4-6-15-10(11)13)7-9-3-2-5-14-9/h2-3,5H,4,6-7H2,1H3.
What are the key properties of 3-acetyl-3-(furan-2-ylmethyl)oxolan-2-one?
3-acetyl-3-(furan-2-ylmethyl)oxolan-2-one has a molecular weight of 208.21 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-(furan-2-ylmethyl)oxolan-2-one is sourced from PubChem (CID 103343694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).