2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)acetic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate

C49H82F12O17 — CID 162116375

About 2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)acetic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate

2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)acetic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate (PubChem CID 162116375) has the molecular formula C49H82F12O17 and a molecular weight of 1171.15 g/mol. Its IUPAC name is 2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)acetic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)acetic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
• PubChem CID: 162116375
• Molecular Formula: C49H82F12O17
• Molecular Weight: 1171.15 g/mol
• Exact Mass: 1170.54
• IUPAC Name: 2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)acetic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OCC(=O)O.CCC(C)(C)C(=O)OCC(=O)OCC(F)(F)F.CCC(C)(C)C(=O)OCC(F)(F)F.CCC(C)(C)C(=O)OCCO
• InChI: InChI=1S/C10H15F3O4.C9H12F6O2.C8H13F3O2.C8H14O4.C8H16O3.C6H12O2/c1-4-9(2,3)8(15)16-5-7(14)17-6-10(11,12)13;1-4-7(2,3)6(16)17-5(8(10,11)12)9(13,14)15;1-4-7(2,3)6(12)13-5-8(9,10)11;1-4-8(2,3)7(11)12-5-6(9)10;1-4-8(2,3)7(10)11-6-5-9;1-4-6(2,3)5(7)8/h4-6H2,1-3H3;5H,4H2,1-3H3;4-5H2,1-3H3;4-5H2,1-3H3,(H,9,10);9H,4-6H2,1-3H3;4H2,1-3H3,(H,7,8)
• InChIKey: ZGUYHULOBMQHBU-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 252.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.15
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)acetic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate?

The IUPAC name of 2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)acetic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate (CID 162116375) is 2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)acetic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate.

What is the SMILES notation for 2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)acetic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate?

The canonical SMILES for 2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)acetic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OCC(=O)O.CCC(C)(C)C(=O)OCC(=O)OCC(F)(F)F.CCC(C)(C)C(=O)OCC(F)(F)F.CCC(C)(C)C(=O)OCCO.

What is the InChIKey of 2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)acetic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate?

The InChIKey is ZGUYHULOBMQHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O4.C9H12F6O2.C8H13F3O2.C8H14O4.C8H16O3.C6H12O2/c1-4-9(2,3)8(15)16-5-7(14)17-6-10(11,12)13;1-4-7(2,3)6(16)17-5(8(10,11)12)9(13,14)15;1-4-7(2,3)6(12)13-5-8(9,10)11;1-4-8(2,3)7(11)12-5-6(9)10;1-4-8(2,3)7(10)11-6-5-9;1-4-6(2,3)5(7)8/h4-6H2,1-3H3;5H,4H2,1-3H3;4-5H2,1-3H3;4-5H2,1-3H3,(H,9,10);9H,4-6H2,1-3H3;4H2,1-3H3,(H,7,8).

What are the key properties of 2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)acetic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate?

2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)acetic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate has a molecular weight of 1171.15 g/mol, XLogP of 11.57, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)acetic acid;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 162116375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).