3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one

C18H32O2Si — CID 101052790

IUPAC3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCCCCC1=C2C(CCC2O[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C18H32O2Si/c1-7-8-9-14-15(19)12-13-10-11-16(17(13)14)20-21(5,6)18(2,3)4/h13,16H,7-12H2,1-6H3
InChIKeyGNUOBWKDVRILFO-UHFFFAOYSA-N
MW308.54 g/mol
LogP5.25
Rot. Bonds5

About 3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one

3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 101052790) has the molecular formula C18H32O2Si and a molecular weight of 308.54 g/mol. Its IUPAC name is 3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one
PubChem CID101052790
Molecular FormulaC18H32O2Si
Molecular Weight308.54 g/mol
Exact Mass308.22
IUPAC Name3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCCCCC1=C2C(CCC2O[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C18H32O2Si/c1-7-8-9-14-15(19)12-13-10-11-16(17(13)14)20-21(5,6)18(2,3)4/h13,16H,7-12H2,1-6H3
InChIKeyGNUOBWKDVRILFO-UHFFFAOYSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.54
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of 3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one (CID 101052790) is 3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for 3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for 3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one is CCCCC1=C2C(CCC2O[Si](C)(C)C(C)(C)C)CC1=O.
What is the InChIKey of 3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is GNUOBWKDVRILFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2Si/c1-7-8-9-14-15(19)12-13-10-11-16(17(13)14)20-21(5,6)18(2,3)4/h13,16H,7-12H2,1-6H3.
What are the key properties of 3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 308.54 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 101052790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).