4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one

C20H36O2Si — CID 162786833

IUPAC4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one
SMILESCC(C)=CCC1(CCCO[Si](C)(C)C(C)(C)C)C=CC(=O)CC1
InChIInChI=1S/C20H36O2Si/c1-17(2)9-13-20(14-10-18(21)11-15-20)12-8-16-22-23(6,7)19(3,4)5/h9-10,14H,8,11-13,15-16H2,1-7H3
InChIKeyQNIGSOLZPHMYHV-UHFFFAOYSA-N
MW336.59 g/mol
LogP6.05
Rot. Bonds7

About 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one

4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one (PubChem CID 162786833) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one
PubChem CID162786833
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one
SMILESCC(C)=CCC1(CCCO[Si](C)(C)C(C)(C)C)C=CC(=O)CC1
InChIInChI=1S/C20H36O2Si/c1-17(2)9-13-20(14-10-18(21)11-15-20)12-8-16-22-23(6,7)19(3,4)5/h9-10,14H,8,11-13,15-16H2,1-7H3
InChIKeyQNIGSOLZPHMYHV-UHFFFAOYSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 56.05
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one
CID 127041220
(1S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)spiro[4.5]deca-3,9-dien-8-one
CID 127041222
(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one
CID 138976506
6-[3-[Tert-butyl(dimethyl)silyl]oxypropyl]cyclohex-2-en-1-one
CID 10923561
3-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclobutyl]cyclohex-2-en-1-one
CID 11022792
(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,9-dimethyldec-8-en-2-one
CID 11313407
3-[4-[Tert-butyl(dimethyl)silyl]oxy-2-ethylbutyl]cyclopent-2-en-1-one
CID 49793347
(E)-1-[tert-butyl(dimethyl)silyl]oxytridec-5-en-7-one
CID 101738214
(3aS,7R,7aR)-3a-methyl-3-methylidene-7-[tri(propan-2-yl)silyloxymethyl]-1,2,7,7a-tetrahydroinden-4-one
CID 101777851
(6R)-3-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethylspiro[5.5]undeca-1,10-dien-9-one
CID 101792046
1-[Tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-2-en-4-one
CID 102422283
(Z,1S)-1-cyclohexyl-1-triethylsilyloxypent-3-en-2-one
CID 134854811

Frequently Asked Questions

What is the IUPAC name of 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The IUPAC name of 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one (CID 162786833) is 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one.
What is the SMILES notation for 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The canonical SMILES for 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one is CC(C)=CCC1(CCCO[Si](C)(C)C(C)(C)C)C=CC(=O)CC1.
What is the InChIKey of 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The InChIKey is QNIGSOLZPHMYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-17(2)9-13-20(14-10-18(21)11-15-20)12-8-16-22-23(6,7)19(3,4)5/h9-10,14H,8,11-13,15-16H2,1-7H3.
What are the key properties of 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one has a molecular weight of 336.59 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one is sourced from PubChem (CID 162786833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).