2-ethyl-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-[2-methyl-4-tris(trimethylsilyloxy)silylbutan-2-yl]oxy-7-oxoheptanoic acid

C29H62O9Si4 — CID 18684366

IUPAC2-ethyl-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-[2-methyl-4-tris(trimethylsilyloxy)silylbutan-2-yl]oxy-7-oxoheptanoic acid
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OC(C)(C)CC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)OC)C(=O)O
InChIInChI=1S/C29H62O9Si4/c1-18-28(6,23(30)31)22-29(7,25(33)34-8)21-26(2,3)24(32)35-27(4,5)19-20-42(36-39(9,10)11,37-40(12,13)14)38-41(15,16)17/h18-22H2,1-17H3,(H,30,31)
InChIKeyFVONKINQXYBMKQ-UHFFFAOYSA-N
MW667.15 g/mol
LogP7.68
Rot. Bonds18

About 2-ethyl-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-[2-methyl-4-tris(trimethylsilyloxy)silylbutan-2-yl]oxy-7-oxoheptanoic acid

2-ethyl-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-[2-methyl-4-tris(trimethylsilyloxy)silylbutan-2-yl]oxy-7-oxoheptanoic acid (PubChem CID 18684366) has the molecular formula C29H62O9Si4 and a molecular weight of 667.15 g/mol. Its IUPAC name is 2-ethyl-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-[2-methyl-4-tris(trimethylsilyloxy)silylbutan-2-yl]oxy-7-oxoheptanoic acid.

Molecular Properties

Compound Name2-ethyl-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-[2-methyl-4-tris(trimethylsilyloxy)silylbutan-2-yl]oxy-7-oxoheptanoic acid
PubChem CID18684366
Molecular FormulaC29H62O9Si4
Molecular Weight667.15 g/mol
Exact Mass666.35
IUPAC Name2-ethyl-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-[2-methyl-4-tris(trimethylsilyloxy)silylbutan-2-yl]oxy-7-oxoheptanoic acid
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OC(C)(C)CC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)OC)C(=O)O
InChIInChI=1S/C29H62O9Si4/c1-18-28(6,23(30)31)22-29(7,25(33)34-8)21-26(2,3)24(32)35-27(4,5)19-20-42(36-39(9,10)11,37-40(12,13)14)38-41(15,16)17/h18-22H2,1-17H3,(H,30,31)
InChIKeyFVONKINQXYBMKQ-UHFFFAOYSA-N
XLogP7.68
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.15
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,2-Bis(1-trimethoxysilylpropyl)decanedioic acid
CID 18427164
2-Ethyl-2,4,4-trimethyl-5-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-5-oxopentanoic acid
CID 18684364
2-Ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-(2-methyl-4-trimethylsilylbutan-2-yl)oxy-7-oxoheptanoic acid
CID 18684365
2-Ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid
CID 18684367
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
4-Methoxycarbonyl-2,4,6,6-tetramethyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid
CID 18684369
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
1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(3-triethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20678176
1-O-(3-hydroxypropyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20678178
1-O-(3-hydroxypropyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate
CID 20678179

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-[2-methyl-4-tris(trimethylsilyloxy)silylbutan-2-yl]oxy-7-oxoheptanoic acid?
The IUPAC name of 2-ethyl-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-[2-methyl-4-tris(trimethylsilyloxy)silylbutan-2-yl]oxy-7-oxoheptanoic acid (CID 18684366) is 2-ethyl-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-[2-methyl-4-tris(trimethylsilyloxy)silylbutan-2-yl]oxy-7-oxoheptanoic acid.
What is the SMILES notation for 2-ethyl-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-[2-methyl-4-tris(trimethylsilyloxy)silylbutan-2-yl]oxy-7-oxoheptanoic acid?
The canonical SMILES for 2-ethyl-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-[2-methyl-4-tris(trimethylsilyloxy)silylbutan-2-yl]oxy-7-oxoheptanoic acid is CCC(C)(CC(C)(CC(C)(C)C(=O)OC(C)(C)CC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)OC)C(=O)O.
What is the InChIKey of 2-ethyl-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-[2-methyl-4-tris(trimethylsilyloxy)silylbutan-2-yl]oxy-7-oxoheptanoic acid?
The InChIKey is FVONKINQXYBMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H62O9Si4/c1-18-28(6,23(30)31)22-29(7,25(33)34-8)21-26(2,3)24(32)35-27(4,5)19-20-42(36-39(9,10)11,37-40(12,13)14)38-41(15,16)17/h18-22H2,1-17H3,(H,30,31).
What are the key properties of 2-ethyl-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-[2-methyl-4-tris(trimethylsilyloxy)silylbutan-2-yl]oxy-7-oxoheptanoic acid?
2-ethyl-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-[2-methyl-4-tris(trimethylsilyloxy)silylbutan-2-yl]oxy-7-oxoheptanoic acid has a molecular weight of 667.15 g/mol, XLogP of 7.68, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-[2-methyl-4-tris(trimethylsilyloxy)silylbutan-2-yl]oxy-7-oxoheptanoic acid is sourced from PubChem (CID 18684366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).