3,3-dimethyl-6-methylidene-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one

C18H26OSi — CID 85349623

IUPAC3,3-dimethyl-6-methylidene-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one
SMILESC=C1C=CC2(C#C[Si](C)(C)C)C(=O)CC(C)(C)CC2C1
InChIInChI=1S/C18H26OSi/c1-14-7-8-18(9-10-20(4,5)6)15(11-14)12-17(2,3)13-16(18)19/h7-8,15H,1,11-13H2,2-6H3
InChIKeyHURMAGCLPHPIJT-UHFFFAOYSA-N
MW286.49 g/mol
LogP4.38
Rot. Bonds

About 3,3-dimethyl-6-methylidene-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one

3,3-dimethyl-6-methylidene-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one (PubChem CID 85349623) has the molecular formula C18H26OSi and a molecular weight of 286.49 g/mol. Its IUPAC name is 3,3-dimethyl-6-methylidene-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one.

Molecular Properties

Compound Name3,3-dimethyl-6-methylidene-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one
PubChem CID85349623
Molecular FormulaC18H26OSi
Molecular Weight286.49 g/mol
Exact Mass286.18
IUPAC Name3,3-dimethyl-6-methylidene-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one
SMILESC=C1C=CC2(C#C[Si](C)(C)C)C(=O)CC(C)(C)CC2C1
InChIInChI=1S/C18H26OSi/c1-14-7-8-18(9-10-20(4,5)6)15(11-14)12-17(2,3)13-16(18)19/h7-8,15H,1,11-13H2,2-6H3
InChIKeyHURMAGCLPHPIJT-UHFFFAOYSA-N
XLogP4.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.49
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 3,3-dimethyl-6-methylidene-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one?
The IUPAC name of 3,3-dimethyl-6-methylidene-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one (CID 85349623) is 3,3-dimethyl-6-methylidene-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one.
What is the SMILES notation for 3,3-dimethyl-6-methylidene-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one?
The canonical SMILES for 3,3-dimethyl-6-methylidene-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one is C=C1C=CC2(C#C[Si](C)(C)C)C(=O)CC(C)(C)CC2C1.
What is the InChIKey of 3,3-dimethyl-6-methylidene-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one?
The InChIKey is HURMAGCLPHPIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26OSi/c1-14-7-8-18(9-10-20(4,5)6)15(11-14)12-17(2,3)13-16(18)19/h7-8,15H,1,11-13H2,2-6H3.
What are the key properties of 3,3-dimethyl-6-methylidene-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one?
3,3-dimethyl-6-methylidene-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one has a molecular weight of 286.49 g/mol, XLogP of 4.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-methylidene-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one is sourced from PubChem (CID 85349623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).