3,3-dimethyloxolan-2-one;(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;3,3,5,5-tetramethyloxolan-2-one;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate

C58H112O17 — CID 160915397

About 3,3-dimethyloxolan-2-one;(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;3,3,5,5-tetramethyloxolan-2-one;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate

3,3-dimethyloxolan-2-one;(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;3,3,5,5-tetramethyloxolan-2-one;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 160915397) has the molecular formula C58H112O17 and a molecular weight of 1081.52 g/mol. Its IUPAC name is 3,3-dimethyloxolan-2-one;(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;3,3,5,5-tetramethyloxolan-2-one;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 3,3-dimethyloxolan-2-one;(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;3,3,5,5-tetramethyloxolan-2-one;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
• PubChem CID: 160915397
• Molecular Formula: C58H112O17
• Molecular Weight: 1081.52 g/mol
• Exact Mass: 1080.79
• IUPAC Name: 3,3-dimethyloxolan-2-one;(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;3,3,5,5-tetramethyloxolan-2-one;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.CC1(C)CC(C)(C)C(=O)O1.CC1(C)CCOC1=O.CCC(C)(C)C(=O)OC1(C)CC(=O)OC1(C)C.CCC(C)(C)C(=O)OC1CC(=O)OC1(C)C.CCC(C)(C)C(=O)OC1CC(=O)OC1(C)COC
• InChI: InChI=1S/C13H22O5.C13H22O4.C12H20O4.C8H14O2.C6H10O2.6CH4/c1-6-12(2,3)11(15)17-9-7-10(14)18-13(9,4)8-16-5;1-7-11(2,3)10(15)17-13(6)8-9(14)16-12(13,4)5;1-6-11(2,3)10(14)15-8-7-9(13)16-12(8,4)5;1-7(2)5-8(3,4)10-6(7)9;1-6(2)3-4-8-5(6)7;;;;;;/h9H,6-8H2,1-5H3;7-8H2,1-6H3;8H,6-7H2,1-5H3;5H2,1-4H3;3-4H2,1-2H3;6*1H4
• InChIKey: SRIJGCPLUQBOPQ-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 219.63 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.52
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyloxolan-2-one;(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;3,3,5,5-tetramethyloxolan-2-one;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The IUPAC name of 3,3-dimethyloxolan-2-one;(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;3,3,5,5-tetramethyloxolan-2-one;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 160915397) is 3,3-dimethyloxolan-2-one;(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;3,3,5,5-tetramethyloxolan-2-one;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for 3,3-dimethyloxolan-2-one;(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;3,3,5,5-tetramethyloxolan-2-one;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The canonical SMILES for 3,3-dimethyloxolan-2-one;(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;3,3,5,5-tetramethyloxolan-2-one;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate is C.C.C.C.C.C.CC1(C)CC(C)(C)C(=O)O1.CC1(C)CCOC1=O.CCC(C)(C)C(=O)OC1(C)CC(=O)OC1(C)C.CCC(C)(C)C(=O)OC1CC(=O)OC1(C)C.CCC(C)(C)C(=O)OC1CC(=O)OC1(C)COC.

What is the InChIKey of 3,3-dimethyloxolan-2-one;(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;3,3,5,5-tetramethyloxolan-2-one;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The InChIKey is SRIJGCPLUQBOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5.C13H22O4.C12H20O4.C8H14O2.C6H10O2.6CH4/c1-6-12(2,3)11(15)17-9-7-10(14)18-13(9,4)8-16-5;1-7-11(2,3)10(15)17-13(6)8-9(14)16-12(13,4)5;1-6-11(2,3)10(14)15-8-7-9(13)16-12(8,4)5;1-7(2)5-8(3,4)10-6(7)9;1-6(2)3-4-8-5(6)7;;;;;;/h9H,6-8H2,1-5H3;7-8H2,1-6H3;8H,6-7H2,1-5H3;5H2,1-4H3;3-4H2,1-2H3;6*1H4.

What are the key properties of 3,3-dimethyloxolan-2-one;(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;3,3,5,5-tetramethyloxolan-2-one;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?

3,3-dimethyloxolan-2-one;(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;3,3,5,5-tetramethyloxolan-2-one;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 1081.52 g/mol, XLogP of 12.71, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyloxolan-2-one;(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;3,3,5,5-tetramethyloxolan-2-one;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 160915397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).