3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]cyclohexan-1-one

C19H36O2Si — CID 54464802

IUPAC3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]cyclohexan-1-one
SMILESCC(C)(C)C(C=CC1CCCC(=O)C1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O2Si/c1-18(2,3)17(21-22(7,8)19(4,5)6)13-12-15-10-9-11-16(20)14-15/h12-13,15,17H,9-11,14H2,1-8H3
InChIKeyXEBXMORPTJXZML-UHFFFAOYSA-N
MW324.58 g/mol
LogP5.74
Rot. Bonds4

About 3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]cyclohexan-1-one

3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]cyclohexan-1-one (PubChem CID 54464802) has the molecular formula C19H36O2Si and a molecular weight of 324.58 g/mol. Its IUPAC name is 3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]cyclohexan-1-one
PubChem CID54464802
Molecular FormulaC19H36O2Si
Molecular Weight324.58 g/mol
Exact Mass324.25
IUPAC Name3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]cyclohexan-1-one
SMILESCC(C)(C)C(C=CC1CCCC(=O)C1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O2Si/c1-18(2,3)17(21-22(7,8)19(4,5)6)13-12-15-10-9-11-16(20)14-15/h12-13,15,17H,9-11,14H2,1-8H3
InChIKeyXEBXMORPTJXZML-UHFFFAOYSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.58
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]cyclohexan-1-one?
The IUPAC name of 3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]cyclohexan-1-one (CID 54464802) is 3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]cyclohexan-1-one.
What is the SMILES notation for 3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]cyclohexan-1-one?
The canonical SMILES for 3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]cyclohexan-1-one is CC(C)(C)C(C=CC1CCCC(=O)C1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]cyclohexan-1-one?
The InChIKey is XEBXMORPTJXZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2Si/c1-18(2,3)17(21-22(7,8)19(4,5)6)13-12-15-10-9-11-16(20)14-15/h12-13,15,17H,9-11,14H2,1-8H3.
What are the key properties of 3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]cyclohexan-1-one?
3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]cyclohexan-1-one has a molecular weight of 324.58 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]cyclohexan-1-one is sourced from PubChem (CID 54464802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).