(3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate

C12H20O4 — CID 20622148

IUPAC(3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)CC(C)OC1=O
InChIInChI=1S/C12H20O4/c1-6-11(3,4)9(13)16-12(5)7-8(2)15-10(12)14/h8H,6-7H2,1-5H3
InChIKeyHDKPPQWEHWVIHU-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.06
Rot. Bonds3

About (3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate

(3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 20622148) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate
PubChem CID20622148
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)CC(C)OC1=O
InChIInChI=1S/C12H20O4/c1-6-11(3,4)9(13)16-12(5)7-8(2)15-10(12)14/h8H,6-7H2,1-5H3
InChIKeyHDKPPQWEHWVIHU-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexanoate
CID 155558838
0-Acetylpantolactone
CID 193092
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] butanoate
CID 13848056
(5,5-Dimethyl-2-oxooxolan-3-yl) acetate
CID 21933469
Ethyl 4,4-dimethyl-5-oxooxolane-2-carboxylate
CID 101951352
(5,5-Dimethyl-2-oxooxolan-3-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 57932168
[2-Oxo-5,5-bis(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
CID 58676266
[5-Methyl-2-oxo-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
CID 60034396
[5,5-Dimethyl-2-oxo-4-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
CID 60034403
[5,5-Dimethyl-2-oxo-3-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
CID 90128306
(2-Oxooxolan-3-yl) 2-fluoro-4-methylpentanoate
CID 145603777
[5,5-Dimethyl-2-oxo-4-(trifluoromethyl)oxolan-3-yl] 2,2,3,3-tetramethylbutanoate
CID 154542190

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of (3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 20622148) is (3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)CC(C)OC1=O.
What is the InChIKey of (3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The InChIKey is HDKPPQWEHWVIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-6-11(3,4)9(13)16-12(5)7-8(2)15-10(12)14/h8H,6-7H2,1-5H3.
What are the key properties of (3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
(3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 228.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 20622148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).