1,3-bis[tert-butyl(dimethyl)silyl]-4,5,6,7-tetrahydroinden-2-one

C21H38OSi2 — CID 102444280

IUPAC1,3-bis[tert-butyl(dimethyl)silyl]-4,5,6,7-tetrahydroinden-2-one
SMILESCC(C)(C)[Si](C)(C)C1=C2CCCCC2=C([Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C21H38OSi2/c1-20(2,3)23(7,8)18-15-13-11-12-14-16(15)19(17(18)22)24(9,10)21(4,5)6/h11-14H2,1-10H3
InChIKeyMDYCBRQQCIZUHO-UHFFFAOYSA-N
MW362.71 g/mol
LogP6.83
Rot. Bonds2

About 1,3-bis[tert-butyl(dimethyl)silyl]-4,5,6,7-tetrahydroinden-2-one

1,3-bis[tert-butyl(dimethyl)silyl]-4,5,6,7-tetrahydroinden-2-one (PubChem CID 102444280) has the molecular formula C21H38OSi2 and a molecular weight of 362.71 g/mol. Its IUPAC name is 1,3-bis[tert-butyl(dimethyl)silyl]-4,5,6,7-tetrahydroinden-2-one.

Molecular Properties

Compound Name1,3-bis[tert-butyl(dimethyl)silyl]-4,5,6,7-tetrahydroinden-2-one
PubChem CID102444280
Molecular FormulaC21H38OSi2
Molecular Weight362.71 g/mol
Exact Mass362.25
IUPAC Name1,3-bis[tert-butyl(dimethyl)silyl]-4,5,6,7-tetrahydroinden-2-one
SMILESCC(C)(C)[Si](C)(C)C1=C2CCCCC2=C([Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C21H38OSi2/c1-20(2,3)23(7,8)18-15-13-11-12-14-16(15)19(17(18)22)24(9,10)21(4,5)6/h11-14H2,1-10H3
InChIKeyMDYCBRQQCIZUHO-UHFFFAOYSA-N
XLogP6.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.71
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(trimethylsilyl)-5,6-dihydro-4H-pentalen-2-one
CID 10982328
cyclopentanone;2,2-dimethylpropane
CID 157268404
palladium(2+);4,5,6,7-tetrahydro-2-benzofuran-1,3-dione;dichloride
CID 173401083
2-tert-butyl-5,6,7,8-tetrahydronaphthalene-1,4-dione
CID 14373787
2-[tert-butyl(dimethyl)silyl]oxycycloheptan-1-one
CID 14396580
5,6,7,8-tetrahydrophthalazine-1,4-dione
CID 78176786
tert-butyl-(cyclopenten-1-yl)-dimethylsilane
CID 150753521
tert-butyl-dimethyl-(2,3,4,5-tetramethylcyclopenta-1,4-dien-1-yl)silane
CID 139107100
3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,4,5,6,7-hexahydroinden-1-one
CID 135062140
bis(acetonitrile);1,3-bis(trimethylsilyl)-4,5,6,7-tetrahydroinden-2-one;carbanide;bis(carbon dioxide);5,5-diethyl-1,3-bis(trimethylsilyl)-4,6-dihydropentalen-2-one;bis(iron(3+));methanone
CID 159279491
3-methylimino-4,5,6,7-tetrahydro-2-benzofuran-1-one
CID 59947083
(3Z)-3-ethylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one
CID 166478823

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[tert-butyl(dimethyl)silyl]-4,5,6,7-tetrahydroinden-2-one?
The IUPAC name of 1,3-bis[tert-butyl(dimethyl)silyl]-4,5,6,7-tetrahydroinden-2-one (CID 102444280) is 1,3-bis[tert-butyl(dimethyl)silyl]-4,5,6,7-tetrahydroinden-2-one.
What is the SMILES notation for 1,3-bis[tert-butyl(dimethyl)silyl]-4,5,6,7-tetrahydroinden-2-one?
The canonical SMILES for 1,3-bis[tert-butyl(dimethyl)silyl]-4,5,6,7-tetrahydroinden-2-one is CC(C)(C)[Si](C)(C)C1=C2CCCCC2=C([Si](C)(C)C(C)(C)C)C1=O.
What is the InChIKey of 1,3-bis[tert-butyl(dimethyl)silyl]-4,5,6,7-tetrahydroinden-2-one?
The InChIKey is MDYCBRQQCIZUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38OSi2/c1-20(2,3)23(7,8)18-15-13-11-12-14-16(15)19(17(18)22)24(9,10)21(4,5)6/h11-14H2,1-10H3.
What are the key properties of 1,3-bis[tert-butyl(dimethyl)silyl]-4,5,6,7-tetrahydroinden-2-one?
1,3-bis[tert-butyl(dimethyl)silyl]-4,5,6,7-tetrahydroinden-2-one has a molecular weight of 362.71 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[tert-butyl(dimethyl)silyl]-4,5,6,7-tetrahydroinden-2-one is sourced from PubChem (CID 102444280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).