butyl-(2,6-dimethylnon-1-en-3-yn-5-yloxy)-dimethylsilane;1-(2,6,6-trimethylcyclohex-2-en-1-yl)propan-2-one

C29H52O2Si — CID 158769403

IUPACbutyl-(2,6-dimethylnon-1-en-3-yn-5-yloxy)-dimethylsilane;1-(2,6,6-trimethylcyclohex-2-en-1-yl)propan-2-one
SMILESC=C(C)C#CC(O[Si](C)(C)CCCC)C(C)CCC.CC(=O)CC1C(C)=CCCC1(C)C
InChIInChI=1S/C17H32OSi.C12H20O/c1-8-10-14-19(6,7)18-17(13-12-15(3)4)16(5)11-9-2;1-9-6-5-7-12(3,4)11(9)8-10(2)13/h16-17H,3,8-11,14H2,1-2,4-7H3;6,11H,5,7-8H2,1-4H3
InChIKeyIPRFYCVVINQICV-UHFFFAOYSA-N
MW460.82 g/mol
LogP8.74
Rot. Bonds10

About butyl-(2,6-dimethylnon-1-en-3-yn-5-yloxy)-dimethylsilane;1-(2,6,6-trimethylcyclohex-2-en-1-yl)propan-2-one

butyl-(2,6-dimethylnon-1-en-3-yn-5-yloxy)-dimethylsilane;1-(2,6,6-trimethylcyclohex-2-en-1-yl)propan-2-one (PubChem CID 158769403) has the molecular formula C29H52O2Si and a molecular weight of 460.82 g/mol. Its IUPAC name is butyl-(2,6-dimethylnon-1-en-3-yn-5-yloxy)-dimethylsilane;1-(2,6,6-trimethylcyclohex-2-en-1-yl)propan-2-one.

Molecular Properties

Compound Namebutyl-(2,6-dimethylnon-1-en-3-yn-5-yloxy)-dimethylsilane;1-(2,6,6-trimethylcyclohex-2-en-1-yl)propan-2-one
PubChem CID158769403
Molecular FormulaC29H52O2Si
Molecular Weight460.82 g/mol
Exact Mass460.37
IUPAC Namebutyl-(2,6-dimethylnon-1-en-3-yn-5-yloxy)-dimethylsilane;1-(2,6,6-trimethylcyclohex-2-en-1-yl)propan-2-one
SMILESC=C(C)C#CC(O[Si](C)(C)CCCC)C(C)CCC.CC(=O)CC1C(C)=CCCC1(C)C
InChIInChI=1S/C17H32OSi.C12H20O/c1-8-10-14-19(6,7)18-17(13-12-15(3)4)16(5)11-9-2;1-9-6-5-7-12(3,4)11(9)8-10(2)13/h16-17H,3,8-11,14H2,1-2,4-7H3;6,11H,5,7-8H2,1-4H3
InChIKeyIPRFYCVVINQICV-UHFFFAOYSA-N
XLogP8.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.82
LogP ≤ 58.74
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,9-dimethyldec-8-en-2-one
CID 11313407
4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one
CID 134870496
1-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]propan-1-one
CID 134879361
2-[3-[Tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-1-ynyl]cyclohexene-1-carbaldehyde
CID 135009908
5-Ethyl-1,7a-dimethyl-5-(7-trimethylsilyloxyhept-3-ynyl)-3,3a,6,7-tetrahydroinden-4-one
CID 67603666
trans-(2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enyl]-2,3-dimethylcyclohexan-1-one
CID 11078283
trans-(3R,4R)-3,4-dimethyl-3-[(E)-3-methyl-8-trimethylsilyloct-3-en-7-ynyl]cyclohexan-1-one
CID 11415902
(4S,5S)-4-[(E)-but-2-enyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethylcyclohex-2-en-1-one
CID 11461446
4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one
CID 21604591
1-[2-[[Tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethylcyclohex-2-en-1-yl]propan-2-one
CID 100948933
(4R,5S)-4-[(E)-but-2-enyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethylcyclohex-2-en-1-one
CID 101260348
2-[6-[Tert-butyl(dimethyl)silyl]oxy-3-(2-methylpent-4-en-2-yl)dec-9-en-1,4-diynyl]cyclohexene-1-carbaldehyde
CID 102106184

Frequently Asked Questions

What is the IUPAC name of butyl-(2,6-dimethylnon-1-en-3-yn-5-yloxy)-dimethylsilane;1-(2,6,6-trimethylcyclohex-2-en-1-yl)propan-2-one?
The IUPAC name of butyl-(2,6-dimethylnon-1-en-3-yn-5-yloxy)-dimethylsilane;1-(2,6,6-trimethylcyclohex-2-en-1-yl)propan-2-one (CID 158769403) is butyl-(2,6-dimethylnon-1-en-3-yn-5-yloxy)-dimethylsilane;1-(2,6,6-trimethylcyclohex-2-en-1-yl)propan-2-one.
What is the SMILES notation for butyl-(2,6-dimethylnon-1-en-3-yn-5-yloxy)-dimethylsilane;1-(2,6,6-trimethylcyclohex-2-en-1-yl)propan-2-one?
The canonical SMILES for butyl-(2,6-dimethylnon-1-en-3-yn-5-yloxy)-dimethylsilane;1-(2,6,6-trimethylcyclohex-2-en-1-yl)propan-2-one is C=C(C)C#CC(O[Si](C)(C)CCCC)C(C)CCC.CC(=O)CC1C(C)=CCCC1(C)C.
What is the InChIKey of butyl-(2,6-dimethylnon-1-en-3-yn-5-yloxy)-dimethylsilane;1-(2,6,6-trimethylcyclohex-2-en-1-yl)propan-2-one?
The InChIKey is IPRFYCVVINQICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32OSi.C12H20O/c1-8-10-14-19(6,7)18-17(13-12-15(3)4)16(5)11-9-2;1-9-6-5-7-12(3,4)11(9)8-10(2)13/h16-17H,3,8-11,14H2,1-2,4-7H3;6,11H,5,7-8H2,1-4H3.
What are the key properties of butyl-(2,6-dimethylnon-1-en-3-yn-5-yloxy)-dimethylsilane;1-(2,6,6-trimethylcyclohex-2-en-1-yl)propan-2-one?
butyl-(2,6-dimethylnon-1-en-3-yn-5-yloxy)-dimethylsilane;1-(2,6,6-trimethylcyclohex-2-en-1-yl)propan-2-one has a molecular weight of 460.82 g/mol, XLogP of 8.74, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-(2,6-dimethylnon-1-en-3-yn-5-yloxy)-dimethylsilane;1-(2,6,6-trimethylcyclohex-2-en-1-yl)propan-2-one is sourced from PubChem (CID 158769403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).