3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,4-dimethylcyclohex-2-en-1-one

C18H34O2Si — CID 11630967

IUPAC3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,4-dimethylcyclohex-2-en-1-one
SMILESCC1=C(CCCCO[Si](C)(C)C(C)(C)C)C(C)CCC1=O
InChIInChI=1S/C18H34O2Si/c1-14-11-12-17(19)15(2)16(14)10-8-9-13-20-21(6,7)18(3,4)5/h14H,8-13H2,1-7H3
InChIKeySJKATFFGAOAJLD-UHFFFAOYSA-N
MW310.55 g/mol
LogP5.49
Rot. Bonds6

About 3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,4-dimethylcyclohex-2-en-1-one

3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,4-dimethylcyclohex-2-en-1-one (PubChem CID 11630967) has the molecular formula C18H34O2Si and a molecular weight of 310.55 g/mol. Its IUPAC name is 3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,4-dimethylcyclohex-2-en-1-one
PubChem CID11630967
Molecular FormulaC18H34O2Si
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,4-dimethylcyclohex-2-en-1-one
SMILESCC1=C(CCCCO[Si](C)(C)C(C)(C)C)C(C)CCC1=O
InChIInChI=1S/C18H34O2Si/c1-14-11-12-17(19)15(2)16(14)10-8-9-13-20-21(6,7)18(3,4)5/h14H,8-13H2,1-7H3
InChIKeySJKATFFGAOAJLD-UHFFFAOYSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.55
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,4-dimethylcyclohex-2-en-1-one (CID 11630967) is 3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,4-dimethylcyclohex-2-en-1-one is CC1=C(CCCCO[Si](C)(C)C(C)(C)C)C(C)CCC1=O.
What is the InChIKey of 3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,4-dimethylcyclohex-2-en-1-one?
The InChIKey is SJKATFFGAOAJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2Si/c1-14-11-12-17(19)15(2)16(14)10-8-9-13-20-21(6,7)18(3,4)5/h14H,8-13H2,1-7H3.
What are the key properties of 3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,4-dimethylcyclohex-2-en-1-one?
3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,4-dimethylcyclohex-2-en-1-one has a molecular weight of 310.55 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 11630967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).