ethyl 2-butyl-4-tri(propan-2-yl)silyloxybenzoate

C22H38O3Si — CID 91579948

IUPACethyl 2-butyl-4-tri(propan-2-yl)silyloxybenzoate
SMILESCCCCc1cc(O[Si](C(C)C)(C(C)C)C(C)C)ccc1C(=O)OCC
InChIInChI=1S/C22H38O3Si/c1-9-11-12-19-15-20(13-14-21(19)22(23)24-10-2)25-26(16(3)4,17(5)6)18(7)8/h13-18H,9-12H2,1-8H3
InChIKeyQIWKSHNYCLKWMH-UHFFFAOYSA-N
MW378.63 g/mol
LogP6.76
Rot. Bonds10

About ethyl 2-butyl-4-tri(propan-2-yl)silyloxybenzoate

ethyl 2-butyl-4-tri(propan-2-yl)silyloxybenzoate (PubChem CID 91579948) has the molecular formula C22H38O3Si and a molecular weight of 378.63 g/mol. Its IUPAC name is ethyl 2-butyl-4-tri(propan-2-yl)silyloxybenzoate.

Molecular Properties

Compound Nameethyl 2-butyl-4-tri(propan-2-yl)silyloxybenzoate
PubChem CID91579948
Molecular FormulaC22H38O3Si
Molecular Weight378.63 g/mol
Exact Mass378.26
IUPAC Nameethyl 2-butyl-4-tri(propan-2-yl)silyloxybenzoate
SMILESCCCCc1cc(O[Si](C(C)C)(C(C)C)C(C)C)ccc1C(=O)OCC
InChIInChI=1S/C22H38O3Si/c1-9-11-12-19-15-20(13-14-21(19)22(23)24-10-2)25-26(16(3)4,17(5)6)18(7)8/h13-18H,9-12H2,1-8H3
InChIKeyQIWKSHNYCLKWMH-UHFFFAOYSA-N
XLogP6.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.63
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 2-butyl-4-tri(propan-2-yl)silyloxybenzoate?
The IUPAC name of ethyl 2-butyl-4-tri(propan-2-yl)silyloxybenzoate (CID 91579948) is ethyl 2-butyl-4-tri(propan-2-yl)silyloxybenzoate.
What is the SMILES notation for ethyl 2-butyl-4-tri(propan-2-yl)silyloxybenzoate?
The canonical SMILES for ethyl 2-butyl-4-tri(propan-2-yl)silyloxybenzoate is CCCCc1cc(O[Si](C(C)C)(C(C)C)C(C)C)ccc1C(=O)OCC.
What is the InChIKey of ethyl 2-butyl-4-tri(propan-2-yl)silyloxybenzoate?
The InChIKey is QIWKSHNYCLKWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3Si/c1-9-11-12-19-15-20(13-14-21(19)22(23)24-10-2)25-26(16(3)4,17(5)6)18(7)8/h13-18H,9-12H2,1-8H3.
What are the key properties of ethyl 2-butyl-4-tri(propan-2-yl)silyloxybenzoate?
ethyl 2-butyl-4-tri(propan-2-yl)silyloxybenzoate has a molecular weight of 378.63 g/mol, XLogP of 6.76, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-4-tri(propan-2-yl)silyloxybenzoate is sourced from PubChem (CID 91579948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).