4-[32-(3-carboxypropanoyloxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid

C48H64O8 — CID 91064271

About 4-[32-(3-carboxypropanoyloxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid

4-[32-(3-carboxypropanoyloxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid (PubChem CID 91064271) has the molecular formula C48H64O8 and a molecular weight of 769.03 g/mol. Its IUPAC name is 4-[32-(3-carboxypropanoyloxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[32-(3-carboxypropanoyloxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid
• PubChem CID: 91064271
• Molecular Formula: C48H64O8
• Molecular Weight: 769.03 g/mol
• Exact Mass: 768.46
• IUPAC Name: 4-[32-(3-carboxypropanoyloxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid
• SMILES: CC(C=CC=C(C)C=CC=C(C)CCC=C(C)COC(=O)CCC(=O)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)COC(=O)CCC(=O)O
• InChI: InChI=1S/C48H64O8/c1-37(19-11-21-39(3)23-13-25-41(5)27-15-29-43(7)35-55-47(53)33-31-45(49)50)17-9-10-18-38(2)20-12-22-40(4)24-14-26-42(6)28-16-30-44(8)36-56-48(54)34-32-46(51)52/h9-14,17-26,29-30H,15-16,27-28,31-36H2,1-8H3,(H,49,50)(H,51,52)
• InChIKey: CYVCCORHHUQAPC-UHFFFAOYSA-N
• XLogP: 11.71
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.03
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[32-(3-carboxypropanoyloxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[32-(3-carboxypropanoyloxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid (CID 91064271) is 4-[32-(3-carboxypropanoyloxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[32-(3-carboxypropanoyloxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[32-(3-carboxypropanoyloxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid is CC(C=CC=C(C)C=CC=C(C)CCC=C(C)COC(=O)CCC(=O)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)COC(=O)CCC(=O)O.

What is the InChIKey of 4-[32-(3-carboxypropanoyloxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid?

The InChIKey is CYVCCORHHUQAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64O8/c1-37(19-11-21-39(3)23-13-25-41(5)27-15-29-43(7)35-55-47(53)33-31-45(49)50)17-9-10-18-38(2)20-12-22-40(4)24-14-26-42(6)28-16-30-44(8)36-56-48(54)34-32-46(51)52/h9-14,17-26,29-30H,15-16,27-28,31-36H2,1-8H3,(H,49,50)(H,51,52).

What are the key properties of 4-[32-(3-carboxypropanoyloxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid?

4-[32-(3-carboxypropanoyloxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid has a molecular weight of 769.03 g/mol, XLogP of 11.71, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[32-(3-carboxypropanoyloxy)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid is sourced from PubChem (CID 91064271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).