3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one

C17H32O3Si — CID 11232220

IUPAC3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(CCO[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)C1=O
InChIInChI=1S/C17H32O3Si/c1-12-13(17(5,6)11-14(18)15(12)19)9-10-20-21(7,8)16(2,3)4/h14,18H,9-11H2,1-8H3
InChIKeyKKONFAMOLYNEEA-UHFFFAOYSA-N
MW312.53 g/mol
LogP4.07
Rot. Bonds4

About 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one

3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 11232220) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID11232220
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Name3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(CCO[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)C1=O
InChIInChI=1S/C17H32O3Si/c1-12-13(17(5,6)11-14(18)15(12)19)9-10-20-21(7,8)16(2,3)4/h14,18H,9-11H2,1-8H3
InChIKeyKKONFAMOLYNEEA-UHFFFAOYSA-N
XLogP4.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4,4-Trimethyl-3-(15-hydroxypentadecyl)-2-cyclohexen-1-one
CID 9799188
Robinlin
CID 10397832
3-Hydroxy-4-oxo-7,8-dihydro-beta-ionone
CID 129849311
3-Hydroxy-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one
CID 129830049
4-[4-[Tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-4-hydroxybutan-2-one
CID 135020379
(3s)-3-Hydroxy-4-oxo-7,8-dihydro-beta-ionone
CID 164576936
3-([tert-Butyl(dimethyl)silyl]oxy)-7-isopropenyl-1,4a-dimethyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone
CID 625954
Bicyclo[4.4.0]dec-1-en-3-one, 2,6-dimethyl-9-isopropenyl-4-triethylsilyloxy-
CID 629252
3-(12-Hydroxydodecyl)-2,4,4-trimethyl-2-cyclohexen-1-one
CID 9923202
3-(13-Hydroxytridecyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 15948927
3-(14-Hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 15948928
3-(16-Hydroxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 15948929

Frequently Asked Questions

What is the IUPAC name of 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one (CID 11232220) is 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one is CC1=C(CCO[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)C1=O.
What is the InChIKey of 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is KKONFAMOLYNEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-12-13(17(5,6)11-14(18)15(12)19)9-10-20-21(7,8)16(2,3)4/h14,18H,9-11H2,1-8H3.
What are the key properties of 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one?
3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 312.53 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 11232220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).