4-tributylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one

C19H31F3O2Si — CID 14343496

IUPAC4-tributylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one
SMILESCCCC[Si](CCCC)(CCCC)OC1(C(F)(F)F)C=CC(=O)C=C1
InChIInChI=1S/C19H31F3O2Si/c1-4-7-14-25(15-8-5-2,16-9-6-3)24-18(19(20,21)22)12-10-17(23)11-13-18/h10-13H,4-9,14-16H2,1-3H3
InChIKeyJTRAUDRBRWXRHM-UHFFFAOYSA-N
MW376.54 g/mol
LogP6.34
Rot. Bonds11

About 4-tributylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one

4-tributylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one (PubChem CID 14343496) has the molecular formula C19H31F3O2Si and a molecular weight of 376.54 g/mol. Its IUPAC name is 4-tributylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-tributylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one
PubChem CID14343496
Molecular FormulaC19H31F3O2Si
Molecular Weight376.54 g/mol
Exact Mass376.20
IUPAC Name4-tributylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one
SMILESCCCC[Si](CCCC)(CCCC)OC1(C(F)(F)F)C=CC(=O)C=C1
InChIInChI=1S/C19H31F3O2Si/c1-4-7-14-25(15-8-5-2,16-9-6-3)24-18(19(20,21)22)12-10-17(23)11-13-18/h10-13H,4-9,14-16H2,1-3H3
InChIKeyJTRAUDRBRWXRHM-UHFFFAOYSA-N
XLogP6.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tributylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-tributylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one (CID 14343496) is 4-tributylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-tributylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-tributylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one is CCCC[Si](CCCC)(CCCC)OC1(C(F)(F)F)C=CC(=O)C=C1.
What is the InChIKey of 4-tributylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one?
The InChIKey is JTRAUDRBRWXRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3O2Si/c1-4-7-14-25(15-8-5-2,16-9-6-3)24-18(19(20,21)22)12-10-17(23)11-13-18/h10-13H,4-9,14-16H2,1-3H3.
What are the key properties of 4-tributylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one?
4-tributylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one has a molecular weight of 376.54 g/mol, XLogP of 6.34, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tributylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 14343496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).