1-(2,2-dimethyl-5-propyl-1,3-dioxan-5-yl)-9-trimethylsilylnon-8-yn-3-one

C21H38O3Si — CID 19373344

IUPAC1-(2,2-dimethyl-5-propyl-1,3-dioxan-5-yl)-9-trimethylsilylnon-8-yn-3-one
SMILESCCCC1(CCC(=O)CCCCC#C[Si](C)(C)C)COC(C)(C)OC1
InChIInChI=1S/C21H38O3Si/c1-7-14-21(17-23-20(2,3)24-18-21)15-13-19(22)12-10-8-9-11-16-25(4,5)6/h7-10,12-15,17-18H2,1-6H3
InChIKeyYKWZMMNMQKOHHF-UHFFFAOYSA-N
MW366.62 g/mol
LogP5.35
Rot. Bonds9

About 1-(2,2-dimethyl-5-propyl-1,3-dioxan-5-yl)-9-trimethylsilylnon-8-yn-3-one

1-(2,2-dimethyl-5-propyl-1,3-dioxan-5-yl)-9-trimethylsilylnon-8-yn-3-one (PubChem CID 19373344) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is 1-(2,2-dimethyl-5-propyl-1,3-dioxan-5-yl)-9-trimethylsilylnon-8-yn-3-one.

Molecular Properties

Compound Name1-(2,2-dimethyl-5-propyl-1,3-dioxan-5-yl)-9-trimethylsilylnon-8-yn-3-one
PubChem CID19373344
Molecular FormulaC21H38O3Si
Molecular Weight366.62 g/mol
Exact Mass366.26
IUPAC Name1-(2,2-dimethyl-5-propyl-1,3-dioxan-5-yl)-9-trimethylsilylnon-8-yn-3-one
SMILESCCCC1(CCC(=O)CCCCC#C[Si](C)(C)C)COC(C)(C)OC1
InChIInChI=1S/C21H38O3Si/c1-7-14-21(17-23-20(2,3)24-18-21)15-13-19(22)12-10-8-9-11-16-25(4,5)6/h7-10,12-15,17-18H2,1-6H3
InChIKeyYKWZMMNMQKOHHF-UHFFFAOYSA-N
XLogP5.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-5-propyl-1,3-dioxan-5-yl)-9-trimethylsilylnon-8-yn-3-one?
The IUPAC name of 1-(2,2-dimethyl-5-propyl-1,3-dioxan-5-yl)-9-trimethylsilylnon-8-yn-3-one (CID 19373344) is 1-(2,2-dimethyl-5-propyl-1,3-dioxan-5-yl)-9-trimethylsilylnon-8-yn-3-one.
What is the SMILES notation for 1-(2,2-dimethyl-5-propyl-1,3-dioxan-5-yl)-9-trimethylsilylnon-8-yn-3-one?
The canonical SMILES for 1-(2,2-dimethyl-5-propyl-1,3-dioxan-5-yl)-9-trimethylsilylnon-8-yn-3-one is CCCC1(CCC(=O)CCCCC#C[Si](C)(C)C)COC(C)(C)OC1.
What is the InChIKey of 1-(2,2-dimethyl-5-propyl-1,3-dioxan-5-yl)-9-trimethylsilylnon-8-yn-3-one?
The InChIKey is YKWZMMNMQKOHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-7-14-21(17-23-20(2,3)24-18-21)15-13-19(22)12-10-8-9-11-16-25(4,5)6/h7-10,12-15,17-18H2,1-6H3.
What are the key properties of 1-(2,2-dimethyl-5-propyl-1,3-dioxan-5-yl)-9-trimethylsilylnon-8-yn-3-one?
1-(2,2-dimethyl-5-propyl-1,3-dioxan-5-yl)-9-trimethylsilylnon-8-yn-3-one has a molecular weight of 366.62 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-5-propyl-1,3-dioxan-5-yl)-9-trimethylsilylnon-8-yn-3-one is sourced from PubChem (CID 19373344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).