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-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxy]heptanoic acid

C40H78O11Si4 — CID 123754954

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-1,3,5,7-tetrasilocan-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)C[SiH](C)C[SiH](C)C[SiH](C)C1)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C40H78O11Si4/c1-16-29(3)32(41)48-23-38(8,9)24-49-34(43)31(17-2)21-39(10,35(44)45)22-40(11,36(46)51-37(5,6)7)20-30(4)33(42)47-18-19-50-55(15)27-53(13)25-52(12)26-54(14)28-55/h29-31,52-54H,16-28H2,1-15H3,(H,44,45)
InChIKeyZQCHFXDVZWHDLA-UHFFFAOYSA-N
MW847.40 g/mol
LogP7.29
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-1,3,5,7-tetrasilocan-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-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxy]heptanoic acid (PubChem CID 123754954) has the molecular formula C40H78O11Si4 and a molecular weight of 847.40 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-1,3,5,7-tetrasilocan-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-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxy]heptanoic acid
PubChem CID123754954
Molecular FormulaC40H78O11Si4
Molecular Weight847.40 g/mol
Exact Mass846.46
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-1,3,5,7-tetrasilocan-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)C[SiH](C)C[SiH](C)C[SiH](C)C1)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C40H78O11Si4/c1-16-29(3)32(41)48-23-38(8,9)24-49-34(43)31(17-2)21-39(10,35(44)45)22-40(11,36(46)51-37(5,6)7)20-30(4)33(42)47-18-19-50-55(15)27-53(13)25-52(12)26-54(14)28-55/h29-31,52-54H,16-28H2,1-15H3,(H,44,45)
InChIKeyZQCHFXDVZWHDLA-UHFFFAOYSA-N
XLogP7.29
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.40
LogP ≤ 57.29
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'}

Analyze 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-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxy]heptanoic acid with MolForge

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Related Compounds

2-Ethyl-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-[2-methyl-4-tris(trimethylsilyloxy)silylbutan-2-yl]oxy-7-oxoheptanoic acid
CID 18684366
4-Methoxycarbonyl-2,4,6-trimethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid
CID 18684370
CID 20589046
CID 20589046
CID 20589047
CID 20589047
4-[2,3-Bis(trimethylsilyloxy)propoxycarbonyl]-6-methoxycarbonyl-2,6-dimethyloctanoic acid
CID 54113791
3-O-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propyl] 1-O-(2-hydroxybutyl) 5-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 54165049
1-O-butyl 3-O-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl] 5-O-[2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate
CID 178426200
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
4-[Methoxy(dimethyl)silyl]oxycarbonyl-2-[3-(2-methoxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoic acid
CID 155765026

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-1,3,5,7-tetrasilocan-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-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxy]heptanoic acid (CID 123754954) 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-1,3,5,7-tetrasilocan-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-1,3,5,7-tetrasilocan-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-1,3,5,7-tetrasilocan-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)C[SiH](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-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxy]heptanoic acid?
The InChIKey is ZQCHFXDVZWHDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O11Si4/c1-16-29(3)32(41)48-23-38(8,9)24-49-34(43)31(17-2)21-39(10,35(44)45)22-40(11,36(46)51-37(5,6)7)20-30(4)33(42)47-18-19-50-55(15)27-53(13)25-52(12)26-54(14)28-55/h29-31,52-54H,16-28H2,1-15H3,(H,44,45).
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-1,3,5,7-tetrasilocan-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-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxy]heptanoic acid has a molecular weight of 847.40 g/mol, XLogP of 7.29, 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-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxy]heptanoic acid is sourced from PubChem (CID 123754954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).