2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methylcycloheptan-1-one

C18H36O2Si — CID 101059160

IUPAC2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methylcycloheptan-1-one
SMILESCC1CCC(=O)C(CCCCO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C18H36O2Si/c1-15-10-12-16(17(19)13-11-15)9-7-8-14-20-21(5,6)18(2,3)4/h15-16H,7-14H2,1-6H3
InChIKeyJPBBHHCGDGWAQC-UHFFFAOYSA-N
MW312.57 g/mol
LogP5.57
Rot. Bonds6

About 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methylcycloheptan-1-one

2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methylcycloheptan-1-one (PubChem CID 101059160) has the molecular formula C18H36O2Si and a molecular weight of 312.57 g/mol. Its IUPAC name is 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methylcycloheptan-1-one.

Molecular Properties

Compound Name2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methylcycloheptan-1-one
PubChem CID101059160
Molecular FormulaC18H36O2Si
Molecular Weight312.57 g/mol
Exact Mass312.25
IUPAC Name2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methylcycloheptan-1-one
SMILESCC1CCC(=O)C(CCCCO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C18H36O2Si/c1-15-10-12-16(17(19)13-11-15)9-7-8-14-20-21(5,6)18(2,3)4/h15-16H,7-14H2,1-6H3
InChIKeyJPBBHHCGDGWAQC-UHFFFAOYSA-N
XLogP5.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.57
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[Tert-butyl(dimethyl)silyl]oxybutyl]cyclohexan-1-one
CID 10085307
(-)-(R)-3-(4-((tert-Butyldimethylsilyl)oxy)butyl))-4,4-dimethylcyclohexanone
CID 57336727
(+)-(R)-3-(4-((tert-Butyldimethylsilyl)oxy)butyl)-3-methylcyclohexanone
CID 131746606
2-[4-[Tert-butyl(dimethyl)silyl]oxybutyl]-2-methylcyclohexan-1-one
CID 11312577
trans-(2S,5R)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one
CID 11832982
trans-(2R,5S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one
CID 45378851
8-[Tert-butyl(dimethyl)silyl]oxy-4-methyloctan-2-one
CID 72824520
(5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethylnonan-2-one
CID 132501472
6-Methyl-3-[2-tri(propan-2-yl)silyloxyethyl]heptane-2,5-dione
CID 134838764
(4R)-8-[tert-butyl(dimethyl)silyl]oxy-4-ethyloctan-2-one
CID 135039023
3-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-6-methylheptane-2,5-dione
CID 135043007
4-[[Tert-butyl(dimethyl)silyl]oxymethyl]decan-2-one
CID 135076388

Frequently Asked Questions

What is the IUPAC name of 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methylcycloheptan-1-one?
The IUPAC name of 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methylcycloheptan-1-one (CID 101059160) is 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methylcycloheptan-1-one.
What is the SMILES notation for 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methylcycloheptan-1-one?
The canonical SMILES for 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methylcycloheptan-1-one is CC1CCC(=O)C(CCCCO[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methylcycloheptan-1-one?
The InChIKey is JPBBHHCGDGWAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2Si/c1-15-10-12-16(17(19)13-11-15)9-7-8-14-20-21(5,6)18(2,3)4/h15-16H,7-14H2,1-6H3.
What are the key properties of 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methylcycloheptan-1-one?
2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methylcycloheptan-1-one has a molecular weight of 312.57 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methylcycloheptan-1-one is sourced from PubChem (CID 101059160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).