3-[4-tri(propan-2-yl)silyloxybutyl]cyclohex-2-en-1-one

C19H36O2Si — CID 102073616

IUPAC3-[4-tri(propan-2-yl)silyloxybutyl]cyclohex-2-en-1-one
SMILESCC(C)[Si](OCCCCC1=CC(=O)CCC1)(C(C)C)C(C)C
InChIInChI=1S/C19H36O2Si/c1-15(2)22(16(3)4,17(5)6)21-13-8-7-10-18-11-9-12-19(20)14-18/h14-17H,7-13H2,1-6H3
InChIKeyWZOPKMGWDUPKFT-UHFFFAOYSA-N
MW324.58 g/mol
LogP6.03
Rot. Bonds9

About 3-[4-tri(propan-2-yl)silyloxybutyl]cyclohex-2-en-1-one

3-[4-tri(propan-2-yl)silyloxybutyl]cyclohex-2-en-1-one (PubChem CID 102073616) has the molecular formula C19H36O2Si and a molecular weight of 324.58 g/mol. Its IUPAC name is 3-[4-tri(propan-2-yl)silyloxybutyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[4-tri(propan-2-yl)silyloxybutyl]cyclohex-2-en-1-one
PubChem CID102073616
Molecular FormulaC19H36O2Si
Molecular Weight324.58 g/mol
Exact Mass324.25
IUPAC Name3-[4-tri(propan-2-yl)silyloxybutyl]cyclohex-2-en-1-one
SMILESCC(C)[Si](OCCCCC1=CC(=O)CCC1)(C(C)C)C(C)C
InChIInChI=1S/C19H36O2Si/c1-15(2)22(16(3)4,17(5)6)21-13-8-7-10-18-11-9-12-19(20)14-18/h14-17H,7-13H2,1-6H3
InChIKeyWZOPKMGWDUPKFT-UHFFFAOYSA-N
XLogP6.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.58
LogP ≤ 56.03
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

(E)-12-[tert-butyl(dimethyl)silyl]oxydodec-3-en-2-one
CID 101860242
3-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]cyclopent-2-en-1-one
CID 15649272
3-[4-[Tert-butyl(dimethyl)silyl]oxy-2-ethylbutyl]cyclopent-2-en-1-one
CID 49793347
(E)-8-[tert-butyl(dimethyl)silyl]oxy-4-ethyloct-3-en-2-one
CID 101265045
(E)-1-[tert-butyl(dimethyl)silyl]oxytridec-5-en-7-one
CID 101738214
(E)-8-[tert-butyl(dimethyl)silyl]oxy-4-ethyltridec-3-en-7-one
CID 102321146
(5S)-2-methyl-5-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-one
CID 134945473
3-Ethyl-4-triethylsilyloxycyclohex-2-en-1-one
CID 134966340
(2Z)-2-methyl-3-trimethylsilyloxycycloheptadec-2-en-1-one
CID 134972894
4-(3-((Tert-butyldimethylsilyl)oxy)propyl)-4-(3-methylbut-2-en-1-yl)cyclohex-2-en-1-one
CID 162786833
Hentriacontane-10,14,16-trione, mono-TMS
CID 5363462
25-Trimethylsilyloxyhentriacontane-14,16-dione, O-mono-trimethylsilyl
CID 5366346

Frequently Asked Questions

What is the IUPAC name of 3-[4-tri(propan-2-yl)silyloxybutyl]cyclohex-2-en-1-one?
The IUPAC name of 3-[4-tri(propan-2-yl)silyloxybutyl]cyclohex-2-en-1-one (CID 102073616) is 3-[4-tri(propan-2-yl)silyloxybutyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[4-tri(propan-2-yl)silyloxybutyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-[4-tri(propan-2-yl)silyloxybutyl]cyclohex-2-en-1-one is CC(C)[Si](OCCCCC1=CC(=O)CCC1)(C(C)C)C(C)C.
What is the InChIKey of 3-[4-tri(propan-2-yl)silyloxybutyl]cyclohex-2-en-1-one?
The InChIKey is WZOPKMGWDUPKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2Si/c1-15(2)22(16(3)4,17(5)6)21-13-8-7-10-18-11-9-12-19(20)14-18/h14-17H,7-13H2,1-6H3.
What are the key properties of 3-[4-tri(propan-2-yl)silyloxybutyl]cyclohex-2-en-1-one?
3-[4-tri(propan-2-yl)silyloxybutyl]cyclohex-2-en-1-one has a molecular weight of 324.58 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-tri(propan-2-yl)silyloxybutyl]cyclohex-2-en-1-one is sourced from PubChem (CID 102073616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).