(3S)-3-methyl-1-tri(propan-2-yl)silyldec-1-yn-5-one

C20H38OSi — CID 135000549

IUPAC(3S)-3-methyl-1-tri(propan-2-yl)silyldec-1-yn-5-one
SMILESCCCCCC(=O)C[C@H](C)C#C[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C20H38OSi/c1-9-10-11-12-20(21)15-19(8)13-14-22(16(2)3,17(4)5)18(6)7/h16-19H,9-12,15H2,1-8H3/t19-/m1/s1
InChIKeyZFSJKXDBJGBXKS-LJQANCHMSA-N
MW322.61 g/mol
LogP6.38
Rot. Bonds9

About (3S)-3-methyl-1-tri(propan-2-yl)silyldec-1-yn-5-one

(3S)-3-methyl-1-tri(propan-2-yl)silyldec-1-yn-5-one (PubChem CID 135000549) has the molecular formula C20H38OSi and a molecular weight of 322.61 g/mol. Its IUPAC name is (3S)-3-methyl-1-tri(propan-2-yl)silyldec-1-yn-5-one.

Molecular Properties

Compound Name(3S)-3-methyl-1-tri(propan-2-yl)silyldec-1-yn-5-one
PubChem CID135000549
Molecular FormulaC20H38OSi
Molecular Weight322.61 g/mol
Exact Mass322.27
IUPAC Name(3S)-3-methyl-1-tri(propan-2-yl)silyldec-1-yn-5-one
SMILESCCCCCC(=O)C[C@H](C)C#C[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C20H38OSi/c1-9-10-11-12-20(21)15-19(8)13-14-22(16(2)3,17(4)5)18(6)7/h16-19H,9-12,15H2,1-8H3/t19-/m1/s1
InChIKeyZFSJKXDBJGBXKS-LJQANCHMSA-N
XLogP6.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.61
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-Tri(propan-2-yl)silyloct-1-yn-3-one
CID 11832837
3-[3-Tri(propan-2-yl)silylprop-2-ynyl]cyclohexan-1-one
CID 12885229
1-Tri(propan-2-yl)silylnon-1-yn-3-one
CID 85790402
4-Methyl-1-trimethylsilyldec-1-yn-3-one
CID 101512279
(5S)-5-methyl-7-tri(propan-2-yl)silylhept-6-yn-3-one
CID 101836455
1-[Tert-butyl(dimethyl)silyl]dodec-1-yn-3-one
CID 102442354
1-Cyclohexyl-3-(triisopropylsilyl)prop-2-yn-1-one
CID 122380975
1-Tri(propan-2-yl)silylheptadec-1-yn-3-one
CID 138980141
2-[3-Tri(propan-2-yl)silylprop-2-ynyl]cyclohexan-1-one
CID 154721374
1-(Triisopropylsilyl)tetradec-1-yn-3-one
CID 171037542
2-Methyloctadec-7-yn-6-one
CID 10062119
2-Methyloctadec-7-yn-9-one
CID 10062120

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-tri(propan-2-yl)silyldec-1-yn-5-one?
The IUPAC name of (3S)-3-methyl-1-tri(propan-2-yl)silyldec-1-yn-5-one (CID 135000549) is (3S)-3-methyl-1-tri(propan-2-yl)silyldec-1-yn-5-one.
What is the SMILES notation for (3S)-3-methyl-1-tri(propan-2-yl)silyldec-1-yn-5-one?
The canonical SMILES for (3S)-3-methyl-1-tri(propan-2-yl)silyldec-1-yn-5-one is CCCCCC(=O)C[C@H](C)C#C[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (3S)-3-methyl-1-tri(propan-2-yl)silyldec-1-yn-5-one?
The InChIKey is ZFSJKXDBJGBXKS-LJQANCHMSA-N. The full InChI is InChI=1S/C20H38OSi/c1-9-10-11-12-20(21)15-19(8)13-14-22(16(2)3,17(4)5)18(6)7/h16-19H,9-12,15H2,1-8H3/t19-/m1/s1.
What are the key properties of (3S)-3-methyl-1-tri(propan-2-yl)silyldec-1-yn-5-one?
(3S)-3-methyl-1-tri(propan-2-yl)silyldec-1-yn-5-one has a molecular weight of 322.61 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-tri(propan-2-yl)silyldec-1-yn-5-one is sourced from PubChem (CID 135000549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).