5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-2-methylundecan-3-one

C21H40O2Si — CID 10831861

IUPAC5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-2-methylundecan-3-one
SMILESCCCCCCC(C#CCO[Si](C)(C)C(C)(C)C)CC(=O)C(C)C
InChIInChI=1S/C21H40O2Si/c1-9-10-11-12-14-19(17-20(22)18(2)3)15-13-16-23-24(7,8)21(4,5)6/h18-19H,9-12,14,16-17H2,1-8H3
InChIKeySKJVFALLONHDCB-UHFFFAOYSA-N
MW352.64 g/mol
LogP6.21
Rot. Bonds10

About 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-2-methylundecan-3-one

5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-2-methylundecan-3-one (PubChem CID 10831861) has the molecular formula C21H40O2Si and a molecular weight of 352.64 g/mol. Its IUPAC name is 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-2-methylundecan-3-one.

Molecular Properties

Compound Name5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-2-methylundecan-3-one
PubChem CID10831861
Molecular FormulaC21H40O2Si
Molecular Weight352.64 g/mol
Exact Mass352.28
IUPAC Name5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-2-methylundecan-3-one
SMILESCCCCCCC(C#CCO[Si](C)(C)C(C)(C)C)CC(=O)C(C)C
InChIInChI=1S/C21H40O2Si/c1-9-10-11-12-14-19(17-20(22)18(2)3)15-13-16-23-24(7,8)21(4,5)6/h18-19H,9-12,14,16-17H2,1-8H3
InChIKeySKJVFALLONHDCB-UHFFFAOYSA-N
XLogP6.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.64
LogP ≤ 56.21
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[Tert-butyl(dimethyl)silyl]oxyundec-2-yn-4-one
CID 88867921
3-[3-Tri(propan-2-yl)silylprop-2-ynyl]cyclohexan-1-one
CID 12885229
4-Methyl-1-trimethylsilyldec-1-yn-3-one
CID 101512279
1-Cyclohexyl-3-(triisopropylsilyl)prop-2-yn-1-one
CID 122380975
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpent-2-yn-1-one
CID 134857745
(3S)-3-methyl-1-tri(propan-2-yl)silyldec-1-yn-5-one
CID 135000549
2-[4-[Tert-butyl(dimethyl)silyl]oxybut-2-ynyl]cyclohexan-1-one
CID 139254997
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-yn-2-one
CID 154719880
2-[3-Tri(propan-2-yl)silylprop-2-ynyl]cyclohexan-1-one
CID 154721374
2-(2-Trimethylsilylethyl)cyclododecan-1-one
CID 10333999
2-(3-Trimethylsilylpropyl)cyclododecan-1-one
CID 10469876
1-Cyclopentyl-7-triethoxysilylheptan-2-one
CID 58501670

Frequently Asked Questions

What is the IUPAC name of 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-2-methylundecan-3-one?
The IUPAC name of 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-2-methylundecan-3-one (CID 10831861) is 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-2-methylundecan-3-one.
What is the SMILES notation for 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-2-methylundecan-3-one?
The canonical SMILES for 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-2-methylundecan-3-one is CCCCCCC(C#CCO[Si](C)(C)C(C)(C)C)CC(=O)C(C)C.
What is the InChIKey of 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-2-methylundecan-3-one?
The InChIKey is SKJVFALLONHDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2Si/c1-9-10-11-12-14-19(17-20(22)18(2)3)15-13-16-23-24(7,8)21(4,5)6/h18-19H,9-12,14,16-17H2,1-8H3.
What are the key properties of 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-2-methylundecan-3-one?
5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-2-methylundecan-3-one has a molecular weight of 352.64 g/mol, XLogP of 6.21, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-2-methylundecan-3-one is sourced from PubChem (CID 10831861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).