dimethyl (3E)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate

C23H48O4Si4 — CID 100973021

IUPACdimethyl (3E)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC(C(C)C)/C(=C/[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)C1
InChIInChI=1S/C23H48O4Si4/c1-18(2)20-14-15-23(21(24)26-3,22(25)27-4)16-19(20)17-31(28(5,6)7,29(8,9)10)30(11,12)13/h17-18,20H,14-16H2,1-13H3/b19-17+
InChIKeyLUGWGRLNMLOFIY-HTXNQAPBSA-N
MW500.98 g/mol
LogP5.94
Rot. Bonds7

About dimethyl (3E)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate

dimethyl (3E)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate (PubChem CID 100973021) has the molecular formula C23H48O4Si4 and a molecular weight of 500.98 g/mol. Its IUPAC name is dimethyl (3E)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3E)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate
PubChem CID100973021
Molecular FormulaC23H48O4Si4
Molecular Weight500.98 g/mol
Exact Mass500.26
IUPAC Namedimethyl (3E)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC(C(C)C)/C(=C/[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)C1
InChIInChI=1S/C23H48O4Si4/c1-18(2)20-14-15-23(21(24)26-3,22(25)27-4)16-19(20)17-31(28(5,6)7,29(8,9)10)30(11,12)13/h17-18,20H,14-16H2,1-13H3/b19-17+
InChIKeyLUGWGRLNMLOFIY-HTXNQAPBSA-N
XLogP5.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.98
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3E)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate?
The IUPAC name of dimethyl (3E)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate (CID 100973021) is dimethyl (3E)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3E)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3E)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CCC(C(C)C)/C(=C/[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)C1.
What is the InChIKey of dimethyl (3E)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate?
The InChIKey is LUGWGRLNMLOFIY-HTXNQAPBSA-N. The full InChI is InChI=1S/C23H48O4Si4/c1-18(2)20-14-15-23(21(24)26-3,22(25)27-4)16-19(20)17-31(28(5,6)7,29(8,9)10)30(11,12)13/h17-18,20H,14-16H2,1-13H3/b19-17+.
What are the key properties of dimethyl (3E)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate?
dimethyl (3E)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate has a molecular weight of 500.98 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3E)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 100973021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).