9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one

C18H34O2Si — CID 70060256

IUPAC9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one
SMILESCC(C)(C)C1CCC2(CCC(=O)CC2O[Si](C)(C)C)CC1
InChIInChI=1S/C18H34O2Si/c1-17(2,3)14-7-10-18(11-8-14)12-9-15(19)13-16(18)20-21(4,5)6/h14,16H,7-13H2,1-6H3
InChIKeyBMGSZCOWJXHGAA-UHFFFAOYSA-N
MW310.55 g/mol
LogP5.18
Rot. Bonds2

About 9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one

9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one (PubChem CID 70060256) has the molecular formula C18H34O2Si and a molecular weight of 310.55 g/mol. Its IUPAC name is 9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one
PubChem CID70060256
Molecular FormulaC18H34O2Si
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one
SMILESCC(C)(C)C1CCC2(CCC(=O)CC2O[Si](C)(C)C)CC1
InChIInChI=1S/C18H34O2Si/c1-17(2,3)14-7-10-18(11-8-14)12-9-15(19)13-16(18)20-21(4,5)6/h14,16H,7-13H2,1-6H3
InChIKeyBMGSZCOWJXHGAA-UHFFFAOYSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.55
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one?
The IUPAC name of 9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one (CID 70060256) is 9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one?
The canonical SMILES for 9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one is CC(C)(C)C1CCC2(CCC(=O)CC2O[Si](C)(C)C)CC1.
What is the InChIKey of 9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one?
The InChIKey is BMGSZCOWJXHGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2Si/c1-17(2,3)14-7-10-18(11-8-14)12-9-15(19)13-16(18)20-21(4,5)6/h14,16H,7-13H2,1-6H3.
What are the key properties of 9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one?
9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one has a molecular weight of 310.55 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-5-trimethylsilyloxyspiro[5.5]undecan-3-one is sourced from PubChem (CID 70060256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).