4-[4-(3-carboxypropanoyloxy)-3-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenoxy]-4-oxobutanoic acid

C37H54O9 — CID 134475038

About 4-[4-(3-carboxypropanoyloxy)-3-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenoxy]-4-oxobutanoic acid

4-[4-(3-carboxypropanoyloxy)-3-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenoxy]-4-oxobutanoic acid (PubChem CID 134475038) has the molecular formula C37H54O9 and a molecular weight of 642.83 g/mol. Its IUPAC name is 4-[4-(3-carboxypropanoyloxy)-3-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-(3-carboxypropanoyloxy)-3-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenoxy]-4-oxobutanoic acid
• PubChem CID: 134475038
• Molecular Formula: C37H54O9
• Molecular Weight: 642.83 g/mol
• Exact Mass: 642.38
• IUPAC Name: 4-[4-(3-carboxypropanoyloxy)-3-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenoxy]-4-oxobutanoic acid
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@](C)(O)CCc1c(C)c(OC(=O)CCC(=O)O)c(C)c(C)c1OC(=O)CCC(=O)O
• InChI: InChI=1S/C37H54O9/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-22-37(8,44)23-21-30-29(7)35(45-33(42)19-17-31(38)39)27(5)28(6)36(30)46-34(43)20-18-32(40)41/h12,14,16,44H,9-11,13,15,17-23H2,1-8H3,(H,38,39)(H,40,41)/b25-14+,26-16+/t37-/m1/s1
• InChIKey: LPMCBHIOSBBWFB-BOFNJHQQSA-N
• XLogP: 8.04
• TPSA: 147.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.83
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-carboxypropanoyloxy)-3-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[4-(3-carboxypropanoyloxy)-3-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenoxy]-4-oxobutanoic acid (CID 134475038) is 4-[4-(3-carboxypropanoyloxy)-3-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[4-(3-carboxypropanoyloxy)-3-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[4-(3-carboxypropanoyloxy)-3-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenoxy]-4-oxobutanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@](C)(O)CCc1c(C)c(OC(=O)CCC(=O)O)c(C)c(C)c1OC(=O)CCC(=O)O.

What is the InChIKey of 4-[4-(3-carboxypropanoyloxy)-3-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenoxy]-4-oxobutanoic acid?

The InChIKey is LPMCBHIOSBBWFB-BOFNJHQQSA-N. The full InChI is InChI=1S/C37H54O9/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-22-37(8,44)23-21-30-29(7)35(45-33(42)19-17-31(38)39)27(5)28(6)36(30)46-34(43)20-18-32(40)41/h12,14,16,44H,9-11,13,15,17-23H2,1-8H3,(H,38,39)(H,40,41)/b25-14+,26-16+/t37-/m1/s1.

What are the key properties of 4-[4-(3-carboxypropanoyloxy)-3-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenoxy]-4-oxobutanoic acid?

4-[4-(3-carboxypropanoyloxy)-3-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenoxy]-4-oxobutanoic acid has a molecular weight of 642.83 g/mol, XLogP of 8.04, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-carboxypropanoyloxy)-3-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenoxy]-4-oxobutanoic acid is sourced from PubChem (CID 134475038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).