5-[tert-butyl(dimethyl)silyl]oxy-3-(3-hydroxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one

C19H36O3Si — CID 11325286

IUPAC5-[tert-butyl(dimethyl)silyl]oxy-3-(3-hydroxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(CCC(C)O)C(C)(C)C(O[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C19H36O3Si/c1-13(20)10-11-15-14(2)16(21)12-17(19(15,6)7)22-23(8,9)18(3,4)5/h13,17,20H,10-12H2,1-9H3
InChIKeyBRBWLPRGGUYXNH-UHFFFAOYSA-N
MW340.58 g/mol
LogP4.85
Rot. Bonds5

About 5-[tert-butyl(dimethyl)silyl]oxy-3-(3-hydroxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one

5-[tert-butyl(dimethyl)silyl]oxy-3-(3-hydroxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 11325286) has the molecular formula C19H36O3Si and a molecular weight of 340.58 g/mol. Its IUPAC name is 5-[tert-butyl(dimethyl)silyl]oxy-3-(3-hydroxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[tert-butyl(dimethyl)silyl]oxy-3-(3-hydroxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID11325286
Molecular FormulaC19H36O3Si
Molecular Weight340.58 g/mol
Exact Mass340.24
IUPAC Name5-[tert-butyl(dimethyl)silyl]oxy-3-(3-hydroxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(CCC(C)O)C(C)(C)C(O[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C19H36O3Si/c1-13(20)10-11-15-14(2)16(21)12-17(19(15,6)7)22-23(8,9)18(3,4)5/h13,17,20H,10-12H2,1-9H3
InChIKeyBRBWLPRGGUYXNH-UHFFFAOYSA-N
XLogP4.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.58
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-[tert-butyl(dimethyl)silyl]oxy-3-(3-hydroxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-3-(3-hydroxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one (CID 11325286) is 5-[tert-butyl(dimethyl)silyl]oxy-3-(3-hydroxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 5-[tert-butyl(dimethyl)silyl]oxy-3-(3-hydroxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 5-[tert-butyl(dimethyl)silyl]oxy-3-(3-hydroxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one is CC1=C(CCC(C)O)C(C)(C)C(O[Si](C)(C)C(C)(C)C)CC1=O.
What is the InChIKey of 5-[tert-butyl(dimethyl)silyl]oxy-3-(3-hydroxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is BRBWLPRGGUYXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3Si/c1-13(20)10-11-15-14(2)16(21)12-17(19(15,6)7)22-23(8,9)18(3,4)5/h13,17,20H,10-12H2,1-9H3.
What are the key properties of 5-[tert-butyl(dimethyl)silyl]oxy-3-(3-hydroxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one?
5-[tert-butyl(dimethyl)silyl]oxy-3-(3-hydroxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 340.58 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tert-butyl(dimethyl)silyl]oxy-3-(3-hydroxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 11325286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).