(3-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate

C12H20O4 — CID 167550898

IUPAC(3-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCOC(=O)C1C
InChIInChI=1S/C12H20O4/c1-5-12(3,4)11(14)16-9-6-7-15-10(13)8(9)2/h8-9H,5-7H2,1-4H3
InChIKeyPMSOJALGIZJLNC-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.92
Rot. Bonds3

About (3-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate

(3-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate (PubChem CID 167550898) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate
PubChem CID167550898
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(3-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCOC(=O)C1C
InChIInChI=1S/C12H20O4/c1-5-12(3,4)11(14)16-9-6-7-15-10(13)8(9)2/h8-9H,5-7H2,1-4H3
InChIKeyPMSOJALGIZJLNC-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 20627264
(2-oxooxolan-3-yl) 2-(2,2-dimethylbutanoyloxy)-2-ethylbutanoate
CID 20686246
(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)-2-oxooxane-4-carboxylate
CID 155764572
1,4-dioxan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 158325224
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-oxooxolan-3-yl) butanedioate
CID 20776580
3-(3,3-dimethylpent-1-en-2-yloxy)oxolan-2-one
CID 138466131
(8-ethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate
CID 91363596
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 91176528
(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;ethane
CID 144704866
3,4-dihydro-2H-chromen-4-yl 2,2-dimethylbutanoate
CID 58031028
(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate
CID 59653727
(2-oxooxolan-3-yl) 2-ethyl-2,4,4-trimethylpentanoate
CID 146917504

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate?
The IUPAC name of (3-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate (CID 167550898) is (3-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (3-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (3-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCOC(=O)C1C.
What is the InChIKey of (3-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate?
The InChIKey is PMSOJALGIZJLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-12(3,4)11(14)16-9-6-7-15-10(13)8(9)2/h8-9H,5-7H2,1-4H3.
What are the key properties of (3-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate?
(3-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate has a molecular weight of 228.29 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 167550898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).