phenyl 3-butyl-2,2-dimethyl-3-trimethylsilyloxyheptanoate

C22H38O3Si — CID 134950082

IUPACphenyl 3-butyl-2,2-dimethyl-3-trimethylsilyloxyheptanoate
SMILESCCCCC(CCCC)(O[Si](C)(C)C)C(C)(C)C(=O)Oc1ccccc1
InChIInChI=1S/C22H38O3Si/c1-8-10-17-22(18-11-9-2,25-26(5,6)7)21(3,4)20(23)24-19-15-13-12-14-16-19/h12-16H,8-11,17-18H2,1-7H3
InChIKeyYQRYDZGXDZVRAE-UHFFFAOYSA-N
MW378.63 g/mol
LogP6.59
Rot. Bonds11

About phenyl 3-butyl-2,2-dimethyl-3-trimethylsilyloxyheptanoate

phenyl 3-butyl-2,2-dimethyl-3-trimethylsilyloxyheptanoate (PubChem CID 134950082) has the molecular formula C22H38O3Si and a molecular weight of 378.63 g/mol. Its IUPAC name is phenyl 3-butyl-2,2-dimethyl-3-trimethylsilyloxyheptanoate.

Molecular Properties

Compound Namephenyl 3-butyl-2,2-dimethyl-3-trimethylsilyloxyheptanoate
PubChem CID134950082
Molecular FormulaC22H38O3Si
Molecular Weight378.63 g/mol
Exact Mass378.26
IUPAC Namephenyl 3-butyl-2,2-dimethyl-3-trimethylsilyloxyheptanoate
SMILESCCCCC(CCCC)(O[Si](C)(C)C)C(C)(C)C(=O)Oc1ccccc1
InChIInChI=1S/C22H38O3Si/c1-8-10-17-22(18-11-9-2,25-26(5,6)7)21(3,4)20(23)24-19-15-13-12-14-16-19/h12-16H,8-11,17-18H2,1-7H3
InChIKeyYQRYDZGXDZVRAE-UHFFFAOYSA-N
XLogP6.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.63
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-butyl-2,2-dimethyl-3-trimethylsilyloxyheptanoate?
The IUPAC name of phenyl 3-butyl-2,2-dimethyl-3-trimethylsilyloxyheptanoate (CID 134950082) is phenyl 3-butyl-2,2-dimethyl-3-trimethylsilyloxyheptanoate.
What is the SMILES notation for phenyl 3-butyl-2,2-dimethyl-3-trimethylsilyloxyheptanoate?
The canonical SMILES for phenyl 3-butyl-2,2-dimethyl-3-trimethylsilyloxyheptanoate is CCCCC(CCCC)(O[Si](C)(C)C)C(C)(C)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-butyl-2,2-dimethyl-3-trimethylsilyloxyheptanoate?
The InChIKey is YQRYDZGXDZVRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3Si/c1-8-10-17-22(18-11-9-2,25-26(5,6)7)21(3,4)20(23)24-19-15-13-12-14-16-19/h12-16H,8-11,17-18H2,1-7H3.
What are the key properties of phenyl 3-butyl-2,2-dimethyl-3-trimethylsilyloxyheptanoate?
phenyl 3-butyl-2,2-dimethyl-3-trimethylsilyloxyheptanoate has a molecular weight of 378.63 g/mol, XLogP of 6.59, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-butyl-2,2-dimethyl-3-trimethylsilyloxyheptanoate is sourced from PubChem (CID 134950082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).