(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(4-methoxy-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylbutanoate

C52H84O21 — CID 161184666

About (4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(4-methoxy-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylbutanoate

(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(4-methoxy-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylbutanoate (PubChem CID 161184666) has the molecular formula C52H84O21 and a molecular weight of 1045.22 g/mol. Its IUPAC name is (4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(4-methoxy-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylbutanoate.

Molecular Properties

• Compound Name: (4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(4-methoxy-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylbutanoate
• PubChem CID: 161184666
• Molecular Formula: C52H84O21
• Molecular Weight: 1045.22 g/mol
• Exact Mass: 1044.55
• IUPAC Name: (4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(4-methoxy-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1C(=O)OCC1(C)C.CCC(C)(C)C(=O)OC1C(=O)OCC1OC.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1COC(=O)C1.CCC(C)C(=O)OC1CCOC1=O
• InChI: InChI=1S/C12H20O4.C11H18O5.2C10H16O4.C9H14O4/c1-6-11(2,3)10(14)16-8-9(13)15-7-12(8,4)5;1-5-11(2,3)10(13)16-8-7(14-4)6-15-9(8)12;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-3-6(2)8(10)13-7-4-5-12-9(7)11/h8H,6-7H2,1-5H3;7-8H,5-6H2,1-4H3;2*7H,4-6H2,1-3H3;6-7H,3-5H2,1-2H3
• InChIKey: USXSACZOUFQBFI-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 272.23 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.22
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(4-methoxy-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylbutanoate?

The IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(4-methoxy-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylbutanoate (CID 161184666) is (4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(4-methoxy-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylbutanoate.

What is the SMILES notation for (4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(4-methoxy-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylbutanoate?

The canonical SMILES for (4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(4-methoxy-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylbutanoate is CCC(C)(C)C(=O)OC1C(=O)OCC1(C)C.CCC(C)(C)C(=O)OC1C(=O)OCC1OC.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1COC(=O)C1.CCC(C)C(=O)OC1CCOC1=O.

What is the InChIKey of (4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(4-methoxy-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylbutanoate?

The InChIKey is USXSACZOUFQBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4.C11H18O5.2C10H16O4.C9H14O4/c1-6-11(2,3)10(14)16-8-9(13)15-7-12(8,4)5;1-5-11(2,3)10(13)16-8-7(14-4)6-15-9(8)12;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-3-6(2)8(10)13-7-4-5-12-9(7)11/h8H,6-7H2,1-5H3;7-8H,5-6H2,1-4H3;2*7H,4-6H2,1-3H3;6-7H,3-5H2,1-2H3.

What are the key properties of (4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(4-methoxy-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylbutanoate?

(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(4-methoxy-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylbutanoate has a molecular weight of 1045.22 g/mol, XLogP of 6.28, 16 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(4-methoxy-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylbutanoate is sourced from PubChem (CID 161184666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).