3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate

C42H72O13 — CID 160924170

About 3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate

3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 160924170) has the molecular formula C42H72O13 and a molecular weight of 785.02 g/mol. Its IUPAC name is 3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
• PubChem CID: 160924170
• Molecular Formula: C42H72O13
• Molecular Weight: 785.02 g/mol
• Exact Mass: 784.50
• IUPAC Name: 3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1(C)CC(=O)OC1(C)C.CCC(C)(C)C(=O)OC1CC(=O)OC1(C)COC.CCC1(C)CC(C)(C)OC1=O.CCC1(C)CCOC1=O
• InChI: InChI=1S/C13H22O5.C13H22O4.C9H16O2.C7H12O2/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;1-5-9(4)6-8(2,3)11-7(9)10;1-3-7(2)4-5-9-6(7)8/h9H,6-8H2,1-5H3;7-8H2,1-6H3;5-6H2,1-4H3;3-5H2,1-2H3
• InChIKey: SSKSZZNNVDHGFS-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 167.03 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.02
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The IUPAC name of 3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 160924170) is 3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for 3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The canonical SMILES for 3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)CC(=O)OC1(C)C.CCC(C)(C)C(=O)OC1CC(=O)OC1(C)COC.CCC1(C)CC(C)(C)OC1=O.CCC1(C)CCOC1=O.

What is the InChIKey of 3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The InChIKey is SSKSZZNNVDHGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5.C13H22O4.C9H16O2.C7H12O2/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;1-5-9(4)6-8(2,3)11-7(9)10;1-3-7(2)4-5-9-6(7)8/h9H,6-8H2,1-5H3;7-8H2,1-6H3;5-6H2,1-4H3;3-5H2,1-2H3.

What are the key properties of 3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?

3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 785.02 g/mol, XLogP of 7.61, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 160924170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).