3-acetyl-5,5-diethyl-4,4-dimethyloxolan-2-one

C12H20O3 — CID 10560499

IUPAC3-acetyl-5,5-diethyl-4,4-dimethyloxolan-2-one
SMILESCCC1(CC)OC(=O)C(C(C)=O)C1(C)C
InChIInChI=1S/C12H20O3/c1-6-12(7-2)11(4,5)9(8(3)13)10(14)15-12/h9H,6-7H2,1-5H3
InChIKeyCTPZHXIBXCNQTH-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.33
Rot. Bonds3

About 3-acetyl-5,5-diethyl-4,4-dimethyloxolan-2-one

3-acetyl-5,5-diethyl-4,4-dimethyloxolan-2-one (PubChem CID 10560499) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-acetyl-5,5-diethyl-4,4-dimethyloxolan-2-one.

Molecular Properties

Compound Name3-acetyl-5,5-diethyl-4,4-dimethyloxolan-2-one
PubChem CID10560499
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-acetyl-5,5-diethyl-4,4-dimethyloxolan-2-one
SMILESCCC1(CC)OC(=O)C(C(C)=O)C1(C)C
InChIInChI=1S/C12H20O3/c1-6-12(7-2)11(4,5)9(8(3)13)10(14)15-12/h9H,6-7H2,1-5H3
InChIKeyCTPZHXIBXCNQTH-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2,2-dimethyl-4-oxooxetane-3-carboxylic acid
CID 2314551
3-acetyl-3-ethyloxiran-2-one
CID 19009350
methyl 5-methoxy-4,4,5-trimethyl-2-oxooxolane-3-carboxylate
CID 10262742
1-(2,2-dimethyl-3-methylidenecyclopropyl)ethanone
CID 12754424
(1R,5S)-4,4-diethyl-5,7,7-trimethyl-3,6-dioxabicyclo[3.2.2]nonan-2-one
CID 98102820
(3R,4R)-3-chloro-4-ethyl-4-methyloxetan-2-one
CID 130935409
2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxane-4,6-dione
CID 11042101
(4R,5R)-3-acetyl-4,5-dimethyl-4-(4-methylpent-3-enyl)oxolan-2-one
CID 10879182
3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropanal
CID 142275191
ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate
CID 147020402
4,4-diethyl-3-methyloxetan-2-one
CID 10997137
4,5-diethyl-5-methylfuran-2-one
CID 21465719

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5,5-diethyl-4,4-dimethyloxolan-2-one?
The IUPAC name of 3-acetyl-5,5-diethyl-4,4-dimethyloxolan-2-one (CID 10560499) is 3-acetyl-5,5-diethyl-4,4-dimethyloxolan-2-one.
What is the SMILES notation for 3-acetyl-5,5-diethyl-4,4-dimethyloxolan-2-one?
The canonical SMILES for 3-acetyl-5,5-diethyl-4,4-dimethyloxolan-2-one is CCC1(CC)OC(=O)C(C(C)=O)C1(C)C.
What is the InChIKey of 3-acetyl-5,5-diethyl-4,4-dimethyloxolan-2-one?
The InChIKey is CTPZHXIBXCNQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-6-12(7-2)11(4,5)9(8(3)13)10(14)15-12/h9H,6-7H2,1-5H3.
What are the key properties of 3-acetyl-5,5-diethyl-4,4-dimethyloxolan-2-one?
3-acetyl-5,5-diethyl-4,4-dimethyloxolan-2-one has a molecular weight of 212.29 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5,5-diethyl-4,4-dimethyloxolan-2-one is sourced from PubChem (CID 10560499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).