4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carbaldehyde

C22H33FO2Si — CID 10090968

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carbaldehyde
SMILESCc1cc(C2=CC(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2C=O)ccc1F
InChIInChI=1S/C22H33FO2Si/c1-15-11-16(9-10-20(15)23)18-12-17(13-22(5,6)19(18)14-24)25-26(7,8)21(2,3)4/h9-12,14,17,19H,13H2,1-8H3
InChIKeyLFCVBDWMUFQWHC-UHFFFAOYSA-N
MW376.59 g/mol
LogP6.15
Rot. Bonds4

About 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carbaldehyde

4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carbaldehyde (PubChem CID 10090968) has the molecular formula C22H33FO2Si and a molecular weight of 376.59 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carbaldehyde
PubChem CID10090968
Molecular FormulaC22H33FO2Si
Molecular Weight376.59 g/mol
Exact Mass376.22
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carbaldehyde
SMILESCc1cc(C2=CC(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2C=O)ccc1F
InChIInChI=1S/C22H33FO2Si/c1-15-11-16(9-10-20(15)23)18-12-17(13-22(5,6)19(18)14-24)25-26(7,8)21(2,3)4/h9-12,14,17,19H,13H2,1-8H3
InChIKeyLFCVBDWMUFQWHC-UHFFFAOYSA-N
XLogP6.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.59
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carbaldehyde?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carbaldehyde (CID 10090968) is 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carbaldehyde.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carbaldehyde?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carbaldehyde is Cc1cc(C2=CC(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2C=O)ccc1F.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carbaldehyde?
The InChIKey is LFCVBDWMUFQWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FO2Si/c1-15-11-16(9-10-20(15)23)18-12-17(13-22(5,6)19(18)14-24)25-26(7,8)21(2,3)4/h9-12,14,17,19H,13H2,1-8H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carbaldehyde?
4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carbaldehyde has a molecular weight of 376.59 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 10090968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).