tert-butyl 3-ethyl-5-propan-2-ylbenzoate

C16H24O2 — CID 166169428

IUPACtert-butyl 3-ethyl-5-propan-2-ylbenzoate
SMILESCCc1cc(C(=O)OC(C)(C)C)cc(C(C)C)c1
InChIInChI=1S/C16H24O2/c1-7-12-8-13(11(2)3)10-14(9-12)15(17)18-16(4,5)6/h8-11H,7H2,1-6H3
InChIKeyQVYCTHDMMQPTEC-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.33
Rot. Bonds3

About tert-butyl 3-ethyl-5-propan-2-ylbenzoate

tert-butyl 3-ethyl-5-propan-2-ylbenzoate (PubChem CID 166169428) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is tert-butyl 3-ethyl-5-propan-2-ylbenzoate.

Molecular Properties

Compound Nametert-butyl 3-ethyl-5-propan-2-ylbenzoate
PubChem CID166169428
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Nametert-butyl 3-ethyl-5-propan-2-ylbenzoate
SMILESCCc1cc(C(=O)OC(C)(C)C)cc(C(C)C)c1
InChIInChI=1S/C16H24O2/c1-7-12-8-13(11(2)3)10-14(9-12)15(17)18-16(4,5)6/h8-11H,7H2,1-6H3
InChIKeyQVYCTHDMMQPTEC-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-(3,3-dimethylpentan-2-yl)benzoate
CID 123261488
3,5-di(propan-2-yl)benzenecarboperoxoic acid
CID 175573389
tert-butyl 3-[(1R)-1-aminopropyl]benzoate
CID 66935281
tert-butyl 3-[(2S)-2-iodopropyl]benzoate
CID 166445385
tert-butyl 3-(aminomethyl)-5-fluorobenzoate
CID 90281909
ditert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 24728886
tert-butyl 3,5-dicarbonochloridoylbenzoate
CID 58288787
tert-butyl 3-hydroxy-5-(2,2,5,5-tetramethylhexan-3-yl)benzoate
CID 170049448
tert-butyl 4-(1-bromoethyl)benzoate
CID 67484052
tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate
CID 130350629
tert-butyl 5-ethylfuran-3-carboxylate
CID 139747342
tert-butyl 4-(1-hydroxypropyl)benzoate
CID 21473763

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-5-propan-2-ylbenzoate?
The IUPAC name of tert-butyl 3-ethyl-5-propan-2-ylbenzoate (CID 166169428) is tert-butyl 3-ethyl-5-propan-2-ylbenzoate.
What is the SMILES notation for tert-butyl 3-ethyl-5-propan-2-ylbenzoate?
The canonical SMILES for tert-butyl 3-ethyl-5-propan-2-ylbenzoate is CCc1cc(C(=O)OC(C)(C)C)cc(C(C)C)c1.
What is the InChIKey of tert-butyl 3-ethyl-5-propan-2-ylbenzoate?
The InChIKey is QVYCTHDMMQPTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-7-12-8-13(11(2)3)10-14(9-12)15(17)18-16(4,5)6/h8-11H,7H2,1-6H3.
What are the key properties of tert-butyl 3-ethyl-5-propan-2-ylbenzoate?
tert-butyl 3-ethyl-5-propan-2-ylbenzoate has a molecular weight of 248.37 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-5-propan-2-ylbenzoate is sourced from PubChem (CID 166169428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).