tetrakis(2-[2,2-di(propan-2-yloxy)acetyl]-2-propan-2-yloxypent-4-enoate);titanium(4+)

C64H108O24Ti — CID 173038511

About tetrakis(2-[2,2-di(propan-2-yloxy)acetyl]-2-propan-2-yloxypent-4-enoate);titanium(4+)

tetrakis(2-[2,2-di(propan-2-yloxy)acetyl]-2-propan-2-yloxypent-4-enoate);titanium(4+) (PubChem CID 173038511) has the molecular formula C64H108O24Ti and a molecular weight of 1309.41 g/mol. Its IUPAC name is tetrakis(2-[2,2-di(propan-2-yloxy)acetyl]-2-propan-2-yloxypent-4-enoate);titanium(4+).

Molecular Properties

• Compound Name: tetrakis(2-[2,2-di(propan-2-yloxy)acetyl]-2-propan-2-yloxypent-4-enoate);titanium(4+)
• PubChem CID: 173038511
• Molecular Formula: C64H108O24Ti
• Molecular Weight: 1309.41 g/mol
• Exact Mass: 1308.67
• IUPAC Name: tetrakis(2-[2,2-di(propan-2-yloxy)acetyl]-2-propan-2-yloxypent-4-enoate);titanium(4+)
• SMILES: C=CCC(OC(C)C)(C(=O)[O-])C(=O)C(OC(C)C)OC(C)C.C=CCC(OC(C)C)(C(=O)[O-])C(=O)C(OC(C)C)OC(C)C.C=CCC(OC(C)C)(C(=O)[O-])C(=O)C(OC(C)C)OC(C)C.C=CCC(OC(C)C)(C(=O)[O-])C(=O)C(OC(C)C)OC(C)C.[Ti+4]
• InChI: InChI=1S/4C16H28O6.Ti/c4*1-8-9-16(15(18)19,22-12(6)7)13(17)14(20-10(2)3)21-11(4)5;/h4*8,10-12,14H,1,9H2,2-7H3,(H,18,19);/q;;;;+4/p-4
• InChIKey: SSGLZKAMQCUYEP-UHFFFAOYSA-J
• XLogP: 4.88
• TPSA: 339.56 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 44
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1309.41
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-[2,2-di(propan-2-yloxy)acetyl]-2-propan-2-yloxypent-4-enoate);titanium(4+)?

The IUPAC name of tetrakis(2-[2,2-di(propan-2-yloxy)acetyl]-2-propan-2-yloxypent-4-enoate);titanium(4+) (CID 173038511) is tetrakis(2-[2,2-di(propan-2-yloxy)acetyl]-2-propan-2-yloxypent-4-enoate);titanium(4+).

What is the SMILES notation for tetrakis(2-[2,2-di(propan-2-yloxy)acetyl]-2-propan-2-yloxypent-4-enoate);titanium(4+)?

The canonical SMILES for tetrakis(2-[2,2-di(propan-2-yloxy)acetyl]-2-propan-2-yloxypent-4-enoate);titanium(4+) is C=CCC(OC(C)C)(C(=O)[O-])C(=O)C(OC(C)C)OC(C)C.C=CCC(OC(C)C)(C(=O)[O-])C(=O)C(OC(C)C)OC(C)C.C=CCC(OC(C)C)(C(=O)[O-])C(=O)C(OC(C)C)OC(C)C.C=CCC(OC(C)C)(C(=O)[O-])C(=O)C(OC(C)C)OC(C)C.[Ti+4].

What is the InChIKey of tetrakis(2-[2,2-di(propan-2-yloxy)acetyl]-2-propan-2-yloxypent-4-enoate);titanium(4+)?

The InChIKey is SSGLZKAMQCUYEP-UHFFFAOYSA-J. The full InChI is InChI=1S/4C16H28O6.Ti/c4*1-8-9-16(15(18)19,22-12(6)7)13(17)14(20-10(2)3)21-11(4)5;/h4*8,10-12,14H,1,9H2,2-7H3,(H,18,19);/q;;;;+4/p-4.

What are the key properties of tetrakis(2-[2,2-di(propan-2-yloxy)acetyl]-2-propan-2-yloxypent-4-enoate);titanium(4+)?

tetrakis(2-[2,2-di(propan-2-yloxy)acetyl]-2-propan-2-yloxypent-4-enoate);titanium(4+) has a molecular weight of 1309.41 g/mol, XLogP of 4.88, 44 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(2-[2,2-di(propan-2-yloxy)acetyl]-2-propan-2-yloxypent-4-enoate);titanium(4+) is sourced from PubChem (CID 173038511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).