6-[3-[tert-butyl(dimethyl)silyl]oxypentyl]-4-hydroxy-6-methylcyclohex-2-en-1-one

C18H34O3Si — CID 52921111

IUPAC6-[3-[tert-butyl(dimethyl)silyl]oxypentyl]-4-hydroxy-6-methylcyclohex-2-en-1-one
SMILESCCC(CCC1(C)CC(O)C=CC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-8-15(21-22(6,7)17(2,3)4)11-12-18(5)13-14(19)9-10-16(18)20/h9-10,14-15,19H,8,11-13H2,1-7H3
InChIKeyFQSGAKAJWCDYPU-UHFFFAOYSA-N
MW326.55 g/mol
LogP4.46
Rot. Bonds6

About 6-[3-[tert-butyl(dimethyl)silyl]oxypentyl]-4-hydroxy-6-methylcyclohex-2-en-1-one

6-[3-[tert-butyl(dimethyl)silyl]oxypentyl]-4-hydroxy-6-methylcyclohex-2-en-1-one (PubChem CID 52921111) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is 6-[3-[tert-butyl(dimethyl)silyl]oxypentyl]-4-hydroxy-6-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-[3-[tert-butyl(dimethyl)silyl]oxypentyl]-4-hydroxy-6-methylcyclohex-2-en-1-one
PubChem CID52921111
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name6-[3-[tert-butyl(dimethyl)silyl]oxypentyl]-4-hydroxy-6-methylcyclohex-2-en-1-one
SMILESCCC(CCC1(C)CC(O)C=CC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-8-15(21-22(6,7)17(2,3)4)11-12-18(5)13-14(19)9-10-16(18)20/h9-10,14-15,19H,8,11-13H2,1-7H3
InChIKeyFQSGAKAJWCDYPU-UHFFFAOYSA-N
XLogP4.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.55
LogP ≤ 54.46
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

(6R)-3-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethylspiro[5.5]undeca-1,10-dien-9-one
CID 101792046
(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-6-(3-oxobutyl)cyclohex-2-en-1-one
CID 134961705
(5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one
CID 11024873
(4S,5R)-4-hydroxy-2-methyl-5-[3-tri(propan-2-yl)silyloxyprop-1-en-2-yl]cyclohex-2-en-1-one
CID 176392442
6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutyl]-5,5-dimethylcyclohex-2-en-1-one
CID 10980334
(5aS,6S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one
CID 11142995
(2E,4E)-6-hydroxy-4-methyl-1-[(1R,4S)-1,2,2-trimethyl-4-triethylsilyloxycyclopentyl]hexa-2,4-dien-1-one
CID 23636445
(2S,3aS,7S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2,3,3a,7-tetrahydro-1H-inden-4-one
CID 44233442
(2S,3aS,7R,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-2,3,3a,7-tetrahydro-1H-inden-4-one
CID 44233700
1-[(1S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-1-methylcyclopent-2-en-1-yl]butan-2-one
CID 49840413
6-[3-[Tert-butyl(dimethyl)silyl]oxypentyl]-4-hydroxycyclohex-2-en-1-one
CID 52921110
3-[Tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethylspiro[5.5]undeca-1,10-dien-9-one
CID 54598184

Frequently Asked Questions

What is the IUPAC name of 6-[3-[tert-butyl(dimethyl)silyl]oxypentyl]-4-hydroxy-6-methylcyclohex-2-en-1-one?
The IUPAC name of 6-[3-[tert-butyl(dimethyl)silyl]oxypentyl]-4-hydroxy-6-methylcyclohex-2-en-1-one (CID 52921111) is 6-[3-[tert-butyl(dimethyl)silyl]oxypentyl]-4-hydroxy-6-methylcyclohex-2-en-1-one.
What is the SMILES notation for 6-[3-[tert-butyl(dimethyl)silyl]oxypentyl]-4-hydroxy-6-methylcyclohex-2-en-1-one?
The canonical SMILES for 6-[3-[tert-butyl(dimethyl)silyl]oxypentyl]-4-hydroxy-6-methylcyclohex-2-en-1-one is CCC(CCC1(C)CC(O)C=CC1=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 6-[3-[tert-butyl(dimethyl)silyl]oxypentyl]-4-hydroxy-6-methylcyclohex-2-en-1-one?
The InChIKey is FQSGAKAJWCDYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-8-15(21-22(6,7)17(2,3)4)11-12-18(5)13-14(19)9-10-16(18)20/h9-10,14-15,19H,8,11-13H2,1-7H3.
What are the key properties of 6-[3-[tert-butyl(dimethyl)silyl]oxypentyl]-4-hydroxy-6-methylcyclohex-2-en-1-one?
6-[3-[tert-butyl(dimethyl)silyl]oxypentyl]-4-hydroxy-6-methylcyclohex-2-en-1-one has a molecular weight of 326.55 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[tert-butyl(dimethyl)silyl]oxypentyl]-4-hydroxy-6-methylcyclohex-2-en-1-one is sourced from PubChem (CID 52921111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).