(4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl) acetate

C10H14O5 — CID 3819935

IUPAC(4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl) acetate
SMILESCC(=O)OC1OC(=O)C(C)(C(C)=O)C1C
InChIInChI=1S/C10H14O5/c1-5-8(14-7(3)12)15-9(13)10(5,4)6(2)11/h5,8H,1-4H3
InChIKeyOYMZTORLGBISLR-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.66
Rot. Bonds2

About (4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl) acetate

(4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl) acetate (PubChem CID 3819935) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl) acetate.

Molecular Properties

Compound Name(4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl) acetate
PubChem CID3819935
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl) acetate
SMILESCC(=O)OC1OC(=O)C(C)(C(C)=O)C1C
InChIInChI=1S/C10H14O5/c1-5-8(14-7(3)12)15-9(13)10(5,4)6(2)11/h5,8H,1-4H3
InChIKeyOYMZTORLGBISLR-UHFFFAOYSA-N
XLogP0.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl) acetate?
The IUPAC name of (4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl) acetate (CID 3819935) is (4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl) acetate.
What is the SMILES notation for (4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl) acetate?
The canonical SMILES for (4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl) acetate is CC(=O)OC1OC(=O)C(C)(C(C)=O)C1C.
What is the InChIKey of (4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl) acetate?
The InChIKey is OYMZTORLGBISLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-5-8(14-7(3)12)15-9(13)10(5,4)6(2)11/h5,8H,1-4H3.
What are the key properties of (4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl) acetate?
(4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl) acetate has a molecular weight of 214.22 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl) acetate is sourced from PubChem (CID 3819935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).