hexakis(butan-2-yl propanoate);tris(2-hydroxyethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2-fluoro-2-methylbutanoate;bis(2-hydroxyethyl 2-methylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-fluoro-2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2-methylbutanoate)

C138H256F20O42 — CID 160777637

About hexakis(butan-2-yl propanoate);tris(2-hydroxyethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2-fluoro-2-methylbutanoate;bis(2-hydroxyethyl 2-methylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-fluoro-2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2-methylbutanoate)

hexakis(butan-2-yl propanoate);tris(2-hydroxyethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2-fluoro-2-methylbutanoate;bis(2-hydroxyethyl 2-methylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-fluoro-2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2-methylbutanoate) (PubChem CID 160777637) has the molecular formula C138H256F20O42 and a molecular weight of 2967.48 g/mol. Its IUPAC name is hexakis(butan-2-yl propanoate);tris(2-hydroxyethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2-fluoro-2-methylbutanoate;bis(2-hydroxyethyl 2-methylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-fluoro-2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2-methylbutanoate).

Molecular Properties

• Compound Name: hexakis(butan-2-yl propanoate);tris(2-hydroxyethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2-fluoro-2-methylbutanoate;bis(2-hydroxyethyl 2-methylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-fluoro-2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2-methylbutanoate)
• PubChem CID: 160777637
• Molecular Formula: C138H256F20O42
• Molecular Weight: 2967.48 g/mol
• Exact Mass: 2965.76
• IUPAC Name: hexakis(butan-2-yl propanoate);tris(2-hydroxyethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2-fluoro-2-methylbutanoate;bis(2-hydroxyethyl 2-methylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-fluoro-2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2-methylbutanoate)
• SMILES: CCC(=O)OC(C)CC.CCC(=O)OC(C)CC.CCC(=O)OC(C)CC.CCC(=O)OC(C)CC.CCC(=O)OC(C)CC.CCC(=O)OC(C)CC.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCO.CCC(C)(F)C(=O)OC(C)C(F)(F)F.CCC(C)(F)C(=O)OCCO.CCC(C)C(=O)OC(C)C(F)(F)F.CCC(C)C(=O)OC(C)C(F)(F)F.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO
• InChI: InChI=1S/3C9H15F3O2.C8H12F4O2.2C8H13F3O2.3C8H16O3.C7H13FO3.2C7H14O3.6C7H14O2/c3*1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-7(3,9)6(13)14-5(2)8(10,11)12;2*1-4-5(2)7(12)13-6(3)8(9,10)11;3*1-4-8(2,3)7(10)11-6-5-9;1-3-7(2,8)6(10)11-5-4-9;2*1-3-6(2)7(9)10-5-4-8;6*1-4-6(3)9-7(8)5-2/h3*6H,5H2,1-4H3;5H,4H2,1-3H3;2*5-6H,4H2,1-3H3;3*9H,4-6H2,1-3H3;9H,3-5H2,1-2H3;2*6,8H,3-5H2,1-2H3;6*6H,4-5H2,1-3H3
• InChIKey: SADUYEYXUPBNAI-UHFFFAOYSA-N
• XLogP: 31.52
• TPSA: 594.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 42
• Rotatable Bonds: 60
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2967.48
LogP ≤ 5	31.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexakis(butan-2-yl propanoate);tris(2-hydroxyethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2-fluoro-2-methylbutanoate;bis(2-hydroxyethyl 2-methylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-fluoro-2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2-methylbutanoate)?

The IUPAC name of hexakis(butan-2-yl propanoate);tris(2-hydroxyethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2-fluoro-2-methylbutanoate;bis(2-hydroxyethyl 2-methylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-fluoro-2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2-methylbutanoate) (CID 160777637) is hexakis(butan-2-yl propanoate);tris(2-hydroxyethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2-fluoro-2-methylbutanoate;bis(2-hydroxyethyl 2-methylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-fluoro-2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2-methylbutanoate).

What is the SMILES notation for hexakis(butan-2-yl propanoate);tris(2-hydroxyethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2-fluoro-2-methylbutanoate;bis(2-hydroxyethyl 2-methylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-fluoro-2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2-methylbutanoate)?

The canonical SMILES for hexakis(butan-2-yl propanoate);tris(2-hydroxyethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2-fluoro-2-methylbutanoate;bis(2-hydroxyethyl 2-methylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-fluoro-2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2-methylbutanoate) is CCC(=O)OC(C)CC.CCC(=O)OC(C)CC.CCC(=O)OC(C)CC.CCC(=O)OC(C)CC.CCC(=O)OC(C)CC.CCC(=O)OC(C)CC.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCO.CCC(C)(F)C(=O)OC(C)C(F)(F)F.CCC(C)(F)C(=O)OCCO.CCC(C)C(=O)OC(C)C(F)(F)F.CCC(C)C(=O)OC(C)C(F)(F)F.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.

What is the InChIKey of hexakis(butan-2-yl propanoate);tris(2-hydroxyethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2-fluoro-2-methylbutanoate;bis(2-hydroxyethyl 2-methylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-fluoro-2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2-methylbutanoate)?

The InChIKey is SADUYEYXUPBNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H15F3O2.C8H12F4O2.2C8H13F3O2.3C8H16O3.C7H13FO3.2C7H14O3.6C7H14O2/c3*1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-7(3,9)6(13)14-5(2)8(10,11)12;2*1-4-5(2)7(12)13-6(3)8(9,10)11;3*1-4-8(2,3)7(10)11-6-5-9;1-3-7(2,8)6(10)11-5-4-9;2*1-3-6(2)7(9)10-5-4-8;6*1-4-6(3)9-7(8)5-2/h3*6H,5H2,1-4H3;5H,4H2,1-3H3;2*5-6H,4H2,1-3H3;3*9H,4-6H2,1-3H3;9H,3-5H2,1-2H3;2*6,8H,3-5H2,1-2H3;6*6H,4-5H2,1-3H3.

What are the key properties of hexakis(butan-2-yl propanoate);tris(2-hydroxyethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2-fluoro-2-methylbutanoate;bis(2-hydroxyethyl 2-methylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-fluoro-2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2-methylbutanoate)?

hexakis(butan-2-yl propanoate);tris(2-hydroxyethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2-fluoro-2-methylbutanoate;bis(2-hydroxyethyl 2-methylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-fluoro-2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2-methylbutanoate) has a molecular weight of 2967.48 g/mol, XLogP of 31.52, 60 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for hexakis(butan-2-yl propanoate);tris(2-hydroxyethyl 2,2-dimethylbutanoate);2-hydroxyethyl 2-fluoro-2-methylbutanoate;bis(2-hydroxyethyl 2-methylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-fluoro-2-methylbutanoate;bis(1,1,1-trifluoropropan-2-yl 2-methylbutanoate) is sourced from PubChem (CID 160777637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).