tris(2-bicyclo[2.2.1]heptanyl 2-methylbutanoate);tetrakis(2-hydroxyethyl 2-methylbutanoate);methane;tetrakis(octadecyl 2-methylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate

C198H434O28 — CID 159211910

About tris(2-bicyclo[2.2.1]heptanyl 2-methylbutanoate);tetrakis(2-hydroxyethyl 2-methylbutanoate);methane;tetrakis(octadecyl 2-methylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate

tris(2-bicyclo[2.2.1]heptanyl 2-methylbutanoate);tetrakis(2-hydroxyethyl 2-methylbutanoate);methane;tetrakis(octadecyl 2-methylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate (PubChem CID 159211910) has the molecular formula C198H434O28 and a molecular weight of 3263.62 g/mol. Its IUPAC name is tris(2-bicyclo[2.2.1]heptanyl 2-methylbutanoate);tetrakis(2-hydroxyethyl 2-methylbutanoate);methane;tetrakis(octadecyl 2-methylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate.

Molecular Properties

• Compound Name: tris(2-bicyclo[2.2.1]heptanyl 2-methylbutanoate);tetrakis(2-hydroxyethyl 2-methylbutanoate);methane;tetrakis(octadecyl 2-methylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
• PubChem CID: 159211910
• Molecular Formula: C198H434O28
• Molecular Weight: 3263.62 g/mol
• Exact Mass: 3261.25
• IUPAC Name: tris(2-bicyclo[2.2.1]heptanyl 2-methylbutanoate);tetrakis(2-hydroxyethyl 2-methylbutanoate);methane;tetrakis(octadecyl 2-methylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)C(=O)OC1CC2CCC1(C)C2(C)C.CCC(C)C(=O)OC1CC2CCC1C2.CCC(C)C(=O)OC1CC2CCC1C2.CCC(C)C(=O)OC1CC2CCC1C2.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCCCCCCCCCCCCCCCCCOC(=O)C(C)CC.CCCCCCCCCCCCCCCCCCOC(=O)C(C)CC.CCCCCCCCCCCCCCCCCCOC(=O)C(C)CC.CCCCCCCCCCCCCCCCCCOC(=O)C(C)CC
• InChI: InChI=1S/4C23H46O2.C15H26O2.3C12H20O2.4C7H14O3.27CH4/c4*1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(24)22(3)5-2;1-6-10(2)13(16)17-12-9-11-7-8-15(12,5)14(11,3)4;3*1-3-8(2)12(13)14-11-7-9-4-5-10(11)6-9;4*1-3-6(2)7(9)10-5-4-8;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4*22H,4-21H2,1-3H3;10-12H,6-9H2,1-5H3;3*8-11H,3-7H2,1-2H3;4*6,8H,3-5H2,1-2H3;27*1H4
• InChIKey: KQPBLGALWGOYEM-UHFFFAOYSA-N
• XLogP: 62.88
• TPSA: 396.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 104
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3263.62
LogP ≤ 5	62.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(2-bicyclo[2.2.1]heptanyl 2-methylbutanoate);tetrakis(2-hydroxyethyl 2-methylbutanoate);methane;tetrakis(octadecyl 2-methylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?

The IUPAC name of tris(2-bicyclo[2.2.1]heptanyl 2-methylbutanoate);tetrakis(2-hydroxyethyl 2-methylbutanoate);methane;tetrakis(octadecyl 2-methylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate (CID 159211910) is tris(2-bicyclo[2.2.1]heptanyl 2-methylbutanoate);tetrakis(2-hydroxyethyl 2-methylbutanoate);methane;tetrakis(octadecyl 2-methylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate.

What is the SMILES notation for tris(2-bicyclo[2.2.1]heptanyl 2-methylbutanoate);tetrakis(2-hydroxyethyl 2-methylbutanoate);methane;tetrakis(octadecyl 2-methylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?

The canonical SMILES for tris(2-bicyclo[2.2.1]heptanyl 2-methylbutanoate);tetrakis(2-hydroxyethyl 2-methylbutanoate);methane;tetrakis(octadecyl 2-methylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)C(=O)OC1CC2CCC1(C)C2(C)C.CCC(C)C(=O)OC1CC2CCC1C2.CCC(C)C(=O)OC1CC2CCC1C2.CCC(C)C(=O)OC1CC2CCC1C2.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCCCCCCCCCCCCCCCCCOC(=O)C(C)CC.CCCCCCCCCCCCCCCCCCOC(=O)C(C)CC.CCCCCCCCCCCCCCCCCCOC(=O)C(C)CC.CCCCCCCCCCCCCCCCCCOC(=O)C(C)CC.

What is the InChIKey of tris(2-bicyclo[2.2.1]heptanyl 2-methylbutanoate);tetrakis(2-hydroxyethyl 2-methylbutanoate);methane;tetrakis(octadecyl 2-methylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?

The InChIKey is KQPBLGALWGOYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C23H46O2.C15H26O2.3C12H20O2.4C7H14O3.27CH4/c4*1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(24)22(3)5-2;1-6-10(2)13(16)17-12-9-11-7-8-15(12,5)14(11,3)4;3*1-3-8(2)12(13)14-11-7-9-4-5-10(11)6-9;4*1-3-6(2)7(9)10-5-4-8;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4*22H,4-21H2,1-3H3;10-12H,6-9H2,1-5H3;3*8-11H,3-7H2,1-2H3;4*6,8H,3-5H2,1-2H3;27*1H4.

What are the key properties of tris(2-bicyclo[2.2.1]heptanyl 2-methylbutanoate);tetrakis(2-hydroxyethyl 2-methylbutanoate);methane;tetrakis(octadecyl 2-methylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?

tris(2-bicyclo[2.2.1]heptanyl 2-methylbutanoate);tetrakis(2-hydroxyethyl 2-methylbutanoate);methane;tetrakis(octadecyl 2-methylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate has a molecular weight of 3263.62 g/mol, XLogP of 62.88, 104 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-bicyclo[2.2.1]heptanyl 2-methylbutanoate);tetrakis(2-hydroxyethyl 2-methylbutanoate);methane;tetrakis(octadecyl 2-methylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate is sourced from PubChem (CID 159211910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).