[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate

C14H26O4Si — CID 21335008

IUPAC[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate
SMILESCC(=O)OC1CC(=O)CC(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C14H26O4Si/c1-10(15)17-12-7-11(16)8-13(9-12)18-19(5,6)14(2,3)4/h12-13H,7-9H2,1-6H3
InChIKeyPQPKVHDANLLXFI-UHFFFAOYSA-N
MW286.44 g/mol
LogP3.06
Rot. Bonds3

About [3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate

[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate (PubChem CID 21335008) has the molecular formula C14H26O4Si and a molecular weight of 286.44 g/mol. Its IUPAC name is [3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate.

Molecular Properties

Compound Name[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate
PubChem CID21335008
Molecular FormulaC14H26O4Si
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Name[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate
SMILESCC(=O)OC1CC(=O)CC(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C14H26O4Si/c1-10(15)17-12-7-11(16)8-13(9-12)18-19(5,6)14(2,3)4/h12-13H,7-9H2,1-6H3
InChIKeyPQPKVHDANLLXFI-UHFFFAOYSA-N
XLogP3.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] acetate
CID 54211622
cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexan-1-one
CID 11096852
2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetic acid
CID 68542742
(2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclohexan-1-one
CID 11288440
4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)oxan-2-one
CID 15189735
[(1S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohept-2-en-1-yl] acetate
CID 11012042
[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] acetate
CID 10978542
trans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3,7-dimethyloct-6-enyl]cyclohexan-1-one
CID 100971918
(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2,2-dihydroxyethenyl)oxan-2-one
CID 163922960
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde
CID 58858615
3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylprop-2-enal
CID 139608774
(2S,4R,6R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(hydroxymethyl)cyclohexan-1-one
CID 11047381

Frequently Asked Questions

What is the IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate?
The IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate (CID 21335008) is [3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate.
What is the SMILES notation for [3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate?
The canonical SMILES for [3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate is CC(=O)OC1CC(=O)CC(O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate?
The InChIKey is PQPKVHDANLLXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4Si/c1-10(15)17-12-7-11(16)8-13(9-12)18-19(5,6)14(2,3)4/h12-13H,7-9H2,1-6H3.
What are the key properties of [3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate?
[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate has a molecular weight of 286.44 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate is sourced from PubChem (CID 21335008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).