bis(3-methylbutyl) 3-tert-butyl-2-dimethylsilyloxycyclobutane-1,1-dicarboxylate

C22H42O5Si — CID 173298889

IUPACbis(3-methylbutyl) 3-tert-butyl-2-dimethylsilyloxycyclobutane-1,1-dicarboxylate
SMILESCC(C)CCOC(=O)C1(C(=O)OCCC(C)C)CC(C(C)(C)C)C1O[SiH](C)C
InChIInChI=1S/C22H42O5Si/c1-15(2)10-12-25-19(23)22(20(24)26-13-11-16(3)4)14-17(21(5,6)7)18(22)27-28(8)9/h15-18,28H,10-14H2,1-9H3
InChIKeyUWQURXCAFUPQPQ-UHFFFAOYSA-N
MW414.66 g/mol
LogP4.59
Rot. Bonds10

About bis(3-methylbutyl) 3-tert-butyl-2-dimethylsilyloxycyclobutane-1,1-dicarboxylate

bis(3-methylbutyl) 3-tert-butyl-2-dimethylsilyloxycyclobutane-1,1-dicarboxylate (PubChem CID 173298889) has the molecular formula C22H42O5Si and a molecular weight of 414.66 g/mol. Its IUPAC name is bis(3-methylbutyl) 3-tert-butyl-2-dimethylsilyloxycyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Namebis(3-methylbutyl) 3-tert-butyl-2-dimethylsilyloxycyclobutane-1,1-dicarboxylate
PubChem CID173298889
Molecular FormulaC22H42O5Si
Molecular Weight414.66 g/mol
Exact Mass414.28
IUPAC Namebis(3-methylbutyl) 3-tert-butyl-2-dimethylsilyloxycyclobutane-1,1-dicarboxylate
SMILESCC(C)CCOC(=O)C1(C(=O)OCCC(C)C)CC(C(C)(C)C)C1O[SiH](C)C
InChIInChI=1S/C22H42O5Si/c1-15(2)10-12-25-19(23)22(20(24)26-13-11-16(3)4)14-17(21(5,6)7)18(22)27-28(8)9/h15-18,28H,10-14H2,1-9H3
InChIKeyUWQURXCAFUPQPQ-UHFFFAOYSA-N
XLogP4.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.66
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 bis(3-methylbutyl) 3-tert-butyl-2-dimethylsilyloxycyclobutane-1,1-dicarboxylate?
The IUPAC name of bis(3-methylbutyl) 3-tert-butyl-2-dimethylsilyloxycyclobutane-1,1-dicarboxylate (CID 173298889) is bis(3-methylbutyl) 3-tert-butyl-2-dimethylsilyloxycyclobutane-1,1-dicarboxylate.
What is the SMILES notation for bis(3-methylbutyl) 3-tert-butyl-2-dimethylsilyloxycyclobutane-1,1-dicarboxylate?
The canonical SMILES for bis(3-methylbutyl) 3-tert-butyl-2-dimethylsilyloxycyclobutane-1,1-dicarboxylate is CC(C)CCOC(=O)C1(C(=O)OCCC(C)C)CC(C(C)(C)C)C1O[SiH](C)C.
What is the InChIKey of bis(3-methylbutyl) 3-tert-butyl-2-dimethylsilyloxycyclobutane-1,1-dicarboxylate?
The InChIKey is UWQURXCAFUPQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O5Si/c1-15(2)10-12-25-19(23)22(20(24)26-13-11-16(3)4)14-17(21(5,6)7)18(22)27-28(8)9/h15-18,28H,10-14H2,1-9H3.
What are the key properties of bis(3-methylbutyl) 3-tert-butyl-2-dimethylsilyloxycyclobutane-1,1-dicarboxylate?
bis(3-methylbutyl) 3-tert-butyl-2-dimethylsilyloxycyclobutane-1,1-dicarboxylate has a molecular weight of 414.66 g/mol, XLogP of 4.59, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutyl) 3-tert-butyl-2-dimethylsilyloxycyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 173298889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).