2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5-trisilocan-1-yl)oxy]ethoxy]heptanoic acid

C41H78O11Si3 — CID 123653729

IUPAC2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5-trisilocan-1-yl)oxy]ethoxy]heptanoic acid
SMILESCCC(C)C(=O)OCC(C)(C)COC(=O)C(CC)CC(C)(CC(C)(CC(C)C(=O)OCCO[Si]1(C)CC(C)C[SiH](C)C[SiH](C)C1)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C41H78O11Si3/c1-16-30(4)33(42)49-25-39(9,10)26-50-35(44)32(17-2)21-40(11,36(45)46)24-41(12,37(47)52-38(6,7)8)20-31(5)34(43)48-18-19-51-55(15)23-29(3)22-53(13)27-54(14)28-55/h29-32,53-54H,16-28H2,1-15H3,(H,45,46)
InChIKeyXXAGSVTUPJOANH-UHFFFAOYSA-N
MW831.32 g/mol
LogP7.99
Rot. Bonds21

About 2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5-trisilocan-1-yl)oxy]ethoxy]heptanoic acid

2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5-trisilocan-1-yl)oxy]ethoxy]heptanoic acid (PubChem CID 123653729) has the molecular formula C41H78O11Si3 and a molecular weight of 831.32 g/mol. Its IUPAC name is 2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5-trisilocan-1-yl)oxy]ethoxy]heptanoic acid.

Molecular Properties

Compound Name2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5-trisilocan-1-yl)oxy]ethoxy]heptanoic acid
PubChem CID123653729
Molecular FormulaC41H78O11Si3
Molecular Weight831.32 g/mol
Exact Mass830.49
IUPAC Name2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5-trisilocan-1-yl)oxy]ethoxy]heptanoic acid
SMILESCCC(C)C(=O)OCC(C)(C)COC(=O)C(CC)CC(C)(CC(C)(CC(C)C(=O)OCCO[Si]1(C)CC(C)C[SiH](C)C[SiH](C)C1)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C41H78O11Si3/c1-16-30(4)33(42)49-25-39(9,10)26-50-35(44)32(17-2)21-40(11,36(45)46)24-41(12,37(47)52-38(6,7)8)20-31(5)34(43)48-18-19-51-55(15)23-29(3)22-53(13)27-54(14)28-55/h29-32,53-54H,16-28H2,1-15H3,(H,45,46)
InChIKeyXXAGSVTUPJOANH-UHFFFAOYSA-N
XLogP7.99
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.32
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5-trisilocan-1-yl)oxy]ethoxy]heptanoic acid?
The IUPAC name of 2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5-trisilocan-1-yl)oxy]ethoxy]heptanoic acid (CID 123653729) is 2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5-trisilocan-1-yl)oxy]ethoxy]heptanoic acid.
What is the SMILES notation for 2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5-trisilocan-1-yl)oxy]ethoxy]heptanoic acid?
The canonical SMILES for 2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5-trisilocan-1-yl)oxy]ethoxy]heptanoic acid is CCC(C)C(=O)OCC(C)(C)COC(=O)C(CC)CC(C)(CC(C)(CC(C)C(=O)OCCO[Si]1(C)CC(C)C[SiH](C)C[SiH](C)C1)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5-trisilocan-1-yl)oxy]ethoxy]heptanoic acid?
The InChIKey is XXAGSVTUPJOANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H78O11Si3/c1-16-30(4)33(42)49-25-39(9,10)26-50-35(44)32(17-2)21-40(11,36(45)46)24-41(12,37(47)52-38(6,7)8)20-31(5)34(43)48-18-19-51-55(15)23-29(3)22-53(13)27-54(14)28-55/h29-32,53-54H,16-28H2,1-15H3,(H,45,46).
What are the key properties of 2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5-trisilocan-1-yl)oxy]ethoxy]heptanoic acid?
2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5-trisilocan-1-yl)oxy]ethoxy]heptanoic acid has a molecular weight of 831.32 g/mol, XLogP of 7.99, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5-trisilocan-1-yl)oxy]ethoxy]heptanoic acid is sourced from PubChem (CID 123653729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).