tert-butyl 4-(3,3-dimethylpentoxy)butanoate;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;2,2,5,5-tetramethylheptan-3-one

C54H58O4 — CID 167629081

About tert-butyl 4-(3,3-dimethylpentoxy)butanoate;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;2,2,5,5-tetramethylheptan-3-one

tert-butyl 4-(3,3-dimethylpentoxy)butanoate;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;2,2,5,5-tetramethylheptan-3-one (PubChem CID 167629081) has the molecular formula C54H58O4 and a molecular weight of 771.05 g/mol. Its IUPAC name is tert-butyl 4-(3,3-dimethylpentoxy)butanoate;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;2,2,5,5-tetramethylheptan-3-one.

Molecular Properties

• Compound Name: tert-butyl 4-(3,3-dimethylpentoxy)butanoate;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;2,2,5,5-tetramethylheptan-3-one
• PubChem CID: 167629081
• Molecular Formula: C54H58O4
• Molecular Weight: 771.05 g/mol
• Exact Mass: 770.43
• IUPAC Name: tert-butyl 4-(3,3-dimethylpentoxy)butanoate;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;2,2,5,5-tetramethylheptan-3-one
• SMILES: CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCC(C)(C)CC(=O)C(C)(C)C.CCC(C)(C)CCOCCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H6.C15H30O3.C11H22O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-7-15(5,6)10-12-17-11-8-9-13(16)18-14(2,3)4;1-7-11(5,6)8-9(12)10(2,3)4/h1-2H3;7-12H2,1-6H3;7-8H2,1-6H3
• InChIKey: NNJGUOIXSPDWQD-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.05
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,3-dimethylpentoxy)butanoate;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;2,2,5,5-tetramethylheptan-3-one?

The IUPAC name of tert-butyl 4-(3,3-dimethylpentoxy)butanoate;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;2,2,5,5-tetramethylheptan-3-one (CID 167629081) is tert-butyl 4-(3,3-dimethylpentoxy)butanoate;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;2,2,5,5-tetramethylheptan-3-one.

What is the SMILES notation for tert-butyl 4-(3,3-dimethylpentoxy)butanoate;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;2,2,5,5-tetramethylheptan-3-one?

The canonical SMILES for tert-butyl 4-(3,3-dimethylpentoxy)butanoate;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;2,2,5,5-tetramethylheptan-3-one is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCC(C)(C)CC(=O)C(C)(C)C.CCC(C)(C)CCOCCCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-(3,3-dimethylpentoxy)butanoate;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;2,2,5,5-tetramethylheptan-3-one?

The InChIKey is NNJGUOIXSPDWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H6.C15H30O3.C11H22O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-7-15(5,6)10-12-17-11-8-9-13(16)18-14(2,3)4;1-7-11(5,6)8-9(12)10(2,3)4/h1-2H3;7-12H2,1-6H3;7-8H2,1-6H3.

What are the key properties of tert-butyl 4-(3,3-dimethylpentoxy)butanoate;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;2,2,5,5-tetramethylheptan-3-one?

tert-butyl 4-(3,3-dimethylpentoxy)butanoate;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;2,2,5,5-tetramethylheptan-3-one has a molecular weight of 771.05 g/mol, XLogP of 8.45, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(3,3-dimethylpentoxy)butanoate;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;2,2,5,5-tetramethylheptan-3-one is sourced from PubChem (CID 167629081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).