1-O-[2-(2-methylbutanoyloxy)ethyl] 2-O-[2-tris(trimethylsilyl)silylethyl] cyclohexane-1,2-dicarboxylate

C26H54O6Si4 — CID 59881169

IUPAC1-O-[2-(2-methylbutanoyloxy)ethyl] 2-O-[2-tris(trimethylsilyl)silylethyl] cyclohexane-1,2-dicarboxylate
SMILESCCC(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)OCC[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/C26H54O6Si4/c1-12-21(2)24(27)30-17-18-31-25(28)22-15-13-14-16-23(22)26(29)32-19-20-36(33(3,4)5,34(6,7)8)35(9,10)11/h21-23H,12-20H2,1-11H3
InChIKeyUTMMCKYOIYNKCP-UHFFFAOYSA-N
MW575.06 g/mol
LogP6.17
Rot. Bonds13

About 1-O-[2-(2-methylbutanoyloxy)ethyl] 2-O-[2-tris(trimethylsilyl)silylethyl] cyclohexane-1,2-dicarboxylate

1-O-[2-(2-methylbutanoyloxy)ethyl] 2-O-[2-tris(trimethylsilyl)silylethyl] cyclohexane-1,2-dicarboxylate (PubChem CID 59881169) has the molecular formula C26H54O6Si4 and a molecular weight of 575.06 g/mol. Its IUPAC name is 1-O-[2-(2-methylbutanoyloxy)ethyl] 2-O-[2-tris(trimethylsilyl)silylethyl] cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-[2-(2-methylbutanoyloxy)ethyl] 2-O-[2-tris(trimethylsilyl)silylethyl] cyclohexane-1,2-dicarboxylate
PubChem CID59881169
Molecular FormulaC26H54O6Si4
Molecular Weight575.06 g/mol
Exact Mass574.30
IUPAC Name1-O-[2-(2-methylbutanoyloxy)ethyl] 2-O-[2-tris(trimethylsilyl)silylethyl] cyclohexane-1,2-dicarboxylate
SMILESCCC(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)OCC[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/C26H54O6Si4/c1-12-21(2)24(27)30-17-18-31-25(28)22-15-13-14-16-23(22)26(29)32-19-20-36(33(3,4)5,34(6,7)8)35(9,10)11/h21-23H,12-20H2,1-11H3
InChIKeyUTMMCKYOIYNKCP-UHFFFAOYSA-N
XLogP6.17
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.06
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

2-(2-methylbutanoyloxy)ethyl cyclohexanecarboxylate
CID 118048088
2-butan-2-yloxycarbonylcyclohexane-1-carboxylic acid;dodecyl 2-methylbutanoate
CID 91453066
cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 7052272
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate
CID 157438884
1-O-butyl 2-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
CID 66983579
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 11524680
1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91227939
cyclopentylmethoxymethyl 2-methylbutanoate
CID 59189145
2-O-(2-ethoxyethyl) 1-O-methyl cyclohexane-1,2-dicarboxylate
CID 147126734

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2-methylbutanoyloxy)ethyl] 2-O-[2-tris(trimethylsilyl)silylethyl] cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-[2-(2-methylbutanoyloxy)ethyl] 2-O-[2-tris(trimethylsilyl)silylethyl] cyclohexane-1,2-dicarboxylate (CID 59881169) is 1-O-[2-(2-methylbutanoyloxy)ethyl] 2-O-[2-tris(trimethylsilyl)silylethyl] cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-[2-(2-methylbutanoyloxy)ethyl] 2-O-[2-tris(trimethylsilyl)silylethyl] cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-[2-(2-methylbutanoyloxy)ethyl] 2-O-[2-tris(trimethylsilyl)silylethyl] cyclohexane-1,2-dicarboxylate is CCC(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)OCC[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C.
What is the InChIKey of 1-O-[2-(2-methylbutanoyloxy)ethyl] 2-O-[2-tris(trimethylsilyl)silylethyl] cyclohexane-1,2-dicarboxylate?
The InChIKey is UTMMCKYOIYNKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O6Si4/c1-12-21(2)24(27)30-17-18-31-25(28)22-15-13-14-16-23(22)26(29)32-19-20-36(33(3,4)5,34(6,7)8)35(9,10)11/h21-23H,12-20H2,1-11H3.
What are the key properties of 1-O-[2-(2-methylbutanoyloxy)ethyl] 2-O-[2-tris(trimethylsilyl)silylethyl] cyclohexane-1,2-dicarboxylate?
1-O-[2-(2-methylbutanoyloxy)ethyl] 2-O-[2-tris(trimethylsilyl)silylethyl] cyclohexane-1,2-dicarboxylate has a molecular weight of 575.06 g/mol, XLogP of 6.17, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2-methylbutanoyloxy)ethyl] 2-O-[2-tris(trimethylsilyl)silylethyl] cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 59881169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).