4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid

C37H76O8Si4 — CID 18684368

IUPAC4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC(C)(C)CC[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)C(=O)OC)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C37H76O8Si4/c1-22-35(9,31(42)44-32(2,3)4)26-36(10,28(38)39)27-37(11,30(41)43-12)25-33(5,6)29(40)45-34(7,8)23-24-49(46(13,14)15,47(16,17)18)48(19,20)21/h22-27H2,1-21H3,(H,38,39)
InChIKeyBSVMIQXORJALHW-UHFFFAOYSA-N
MW761.35 g/mol
LogP9.62
Rot. Bonds18

About 4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid

4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid (PubChem CID 18684368) has the molecular formula C37H76O8Si4 and a molecular weight of 761.35 g/mol. Its IUPAC name is 4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid.

Molecular Properties

Compound Name4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid
PubChem CID18684368
Molecular FormulaC37H76O8Si4
Molecular Weight761.35 g/mol
Exact Mass760.46
IUPAC Name4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC(C)(C)CC[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)C(=O)OC)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C37H76O8Si4/c1-22-35(9,31(42)44-32(2,3)4)26-36(10,28(38)39)27-37(11,30(41)43-12)25-33(5,6)29(40)45-34(7,8)23-24-49(46(13,14)15,47(16,17)18)48(19,20)21/h22-27H2,1-21H3,(H,38,39)
InChIKeyBSVMIQXORJALHW-UHFFFAOYSA-N
XLogP9.62
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.35
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid with MolForge

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Related Compounds

hexakis(2-methylbutan-2-yl) 1,1,3,5,7,9,11-heptamethyltridecane-1,3,5,7,9,11-hexacarboxylate
CID 130208588
trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134
2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane
CID 159489060
tert-butyl 2-ethyl-5-methoxy-2,4,4-trimethylhex-5-enoate
CID 89223123
1-O-methyl 5-O-(trimethoxysilylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 20643559
methane;1-O-methyl 5-O-(trimethoxysilylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 159055104
5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 54413953
1,1,3,5-tetramethylheptane-1,3,5-tricarboxylic acid
CID 88566200
1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid
CID 58114727
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tetratetracontamethylheptaoctacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontacarboxylic acid
CID 140793312
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-triacontamethylnonapentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-nonacosacarboxylic acid
CID 177116159
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecamethyltritriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecacarboxylic acid
CID 159235400

Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid?
The IUPAC name of 4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid (CID 18684368) is 4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid.
What is the SMILES notation for 4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid?
The canonical SMILES for 4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid is CCC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC(C)(C)CC[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)C(=O)OC)C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid?
The InChIKey is BSVMIQXORJALHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H76O8Si4/c1-22-35(9,31(42)44-32(2,3)4)26-36(10,28(38)39)27-37(11,30(41)43-12)25-33(5,6)29(40)45-34(7,8)23-24-49(46(13,14)15,47(16,17)18)48(19,20)21/h22-27H2,1-21H3,(H,38,39).
What are the key properties of 4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid?
4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid has a molecular weight of 761.35 g/mol, XLogP of 9.62, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid is sourced from PubChem (CID 18684368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).