4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-cyclohexyl but-2-enedioate

C20H40O6Si3 — CID 173346720

IUPAC4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-cyclohexyl but-2-enedioate
SMILESCCC(C)(OC(=O)C=CC(=O)OC1CCCCC1)[SiH](O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C20H40O6Si3/c1-9-20(2,27(25-28(3,4)5)26-29(6,7)8)24-19(22)16-15-18(21)23-17-13-11-10-12-14-17/h15-17,27H,9-14H2,1-8H3
InChIKeyURJXWHWJEKBYRS-UHFFFAOYSA-N
MW460.79 g/mol
LogP4.59
Rot. Bonds10

About 4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-cyclohexyl but-2-enedioate

4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-cyclohexyl but-2-enedioate (PubChem CID 173346720) has the molecular formula C20H40O6Si3 and a molecular weight of 460.79 g/mol. Its IUPAC name is 4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-cyclohexyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-cyclohexyl but-2-enedioate
PubChem CID173346720
Molecular FormulaC20H40O6Si3
Molecular Weight460.79 g/mol
Exact Mass460.21
IUPAC Name4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-cyclohexyl but-2-enedioate
SMILESCCC(C)(OC(=O)C=CC(=O)OC1CCCCC1)[SiH](O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C20H40O6Si3/c1-9-20(2,27(25-28(3,4)5)26-29(6,7)8)24-19(22)16-15-18(21)23-17-13-11-10-12-14-17/h15-17,27H,9-14H2,1-8H3
InChIKeyURJXWHWJEKBYRS-UHFFFAOYSA-N
XLogP4.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.79
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-cyclohexyl but-2-enedioate?
The IUPAC name of 4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-cyclohexyl but-2-enedioate (CID 173346720) is 4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-cyclohexyl but-2-enedioate.
What is the SMILES notation for 4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-cyclohexyl but-2-enedioate?
The canonical SMILES for 4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-cyclohexyl but-2-enedioate is CCC(C)(OC(=O)C=CC(=O)OC1CCCCC1)[SiH](O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of 4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-cyclohexyl but-2-enedioate?
The InChIKey is URJXWHWJEKBYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O6Si3/c1-9-20(2,27(25-28(3,4)5)26-29(6,7)8)24-19(22)16-15-18(21)23-17-13-11-10-12-14-17/h15-17,27H,9-14H2,1-8H3.
What are the key properties of 4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-cyclohexyl but-2-enedioate?
4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-cyclohexyl but-2-enedioate has a molecular weight of 460.79 g/mol, XLogP of 4.59, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-bis(trimethylsilyloxy)silylbutan-2-yl] 1-O-cyclohexyl but-2-enedioate is sourced from PubChem (CID 173346720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).