1-tri(propan-2-yl)silylheptadec-1-yn-3-one

C26H50OSi — CID 138980141

IUPAC1-tri(propan-2-yl)silylheptadec-1-yn-3-one
SMILESCCCCCCCCCCCCCCC(=O)C#C[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C26H50OSi/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-26(27)21-22-28(23(2)3,24(4)5)25(6)7/h23-25H,8-20H2,1-7H3
InChIKeyVTKAKUIHCTZTNY-UHFFFAOYSA-N
MW406.77 g/mol
LogP8.87
Rot. Bonds16

About 1-tri(propan-2-yl)silylheptadec-1-yn-3-one

1-tri(propan-2-yl)silylheptadec-1-yn-3-one (PubChem CID 138980141) has the molecular formula C26H50OSi and a molecular weight of 406.77 g/mol. Its IUPAC name is 1-tri(propan-2-yl)silylheptadec-1-yn-3-one.

Molecular Properties

Compound Name1-tri(propan-2-yl)silylheptadec-1-yn-3-one
PubChem CID138980141
Molecular FormulaC26H50OSi
Molecular Weight406.77 g/mol
Exact Mass406.36
IUPAC Name1-tri(propan-2-yl)silylheptadec-1-yn-3-one
SMILESCCCCCCCCCCCCCCC(=O)C#C[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C26H50OSi/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-26(27)21-22-28(23(2)3,24(4)5)25(6)7/h23-25H,8-20H2,1-7H3
InChIKeyVTKAKUIHCTZTNY-UHFFFAOYSA-N
XLogP8.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.77
LogP ≤ 58.87
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

6-Heneicosyn-11-one
CID 108632
1-(Trimethylsilyl)-1-octyn-3-one
CID 10954493
1-(Trimethylsilyl)undec-1-yn-3-one
CID 14798469
1,1-Dimethylsilacyclotridecan-7-one
CID 554403
1-[Tert-butyl(dimethyl)silyl]oxyundec-2-yn-4-one
CID 88867921
Henicosa-2,19-diyn-11-one
CID 11162465
Henicos-19-yn-7-one
CID 11301234
1-Trimethylsilyldec-1-yn-3-one
CID 11746290
1-Tri(propan-2-yl)silyloct-1-yn-3-one
CID 11832837
8-Trimethylsilyltetradecan-7-one
CID 12524696
5-(Trimethylsilyl)decan-4-one
CID 12524698
3-Trimethylsilyloctan-2-one
CID 12524711

Frequently Asked Questions

What is the IUPAC name of 1-tri(propan-2-yl)silylheptadec-1-yn-3-one?
The IUPAC name of 1-tri(propan-2-yl)silylheptadec-1-yn-3-one (CID 138980141) is 1-tri(propan-2-yl)silylheptadec-1-yn-3-one.
What is the SMILES notation for 1-tri(propan-2-yl)silylheptadec-1-yn-3-one?
The canonical SMILES for 1-tri(propan-2-yl)silylheptadec-1-yn-3-one is CCCCCCCCCCCCCCC(=O)C#C[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of 1-tri(propan-2-yl)silylheptadec-1-yn-3-one?
The InChIKey is VTKAKUIHCTZTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50OSi/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-26(27)21-22-28(23(2)3,24(4)5)25(6)7/h23-25H,8-20H2,1-7H3.
What are the key properties of 1-tri(propan-2-yl)silylheptadec-1-yn-3-one?
1-tri(propan-2-yl)silylheptadec-1-yn-3-one has a molecular weight of 406.77 g/mol, XLogP of 8.87, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tri(propan-2-yl)silylheptadec-1-yn-3-one is sourced from PubChem (CID 138980141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).