tert-butyl 4-ethyl-2-methylbenzoate

C14H20O2 — CID 123623163

IUPACtert-butyl 4-ethyl-2-methylbenzoate
SMILESCCc1ccc(C(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C14H20O2/c1-6-11-7-8-12(10(2)9-11)13(15)16-14(3,4)5/h7-9H,6H2,1-5H3
InChIKeyZRXZVPZXRFQELY-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.51
Rot. Bonds2

About tert-butyl 4-ethyl-2-methylbenzoate

tert-butyl 4-ethyl-2-methylbenzoate (PubChem CID 123623163) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is tert-butyl 4-ethyl-2-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-ethyl-2-methylbenzoate
PubChem CID123623163
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Nametert-butyl 4-ethyl-2-methylbenzoate
SMILESCCc1ccc(C(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C14H20O2/c1-6-11-7-8-12(10(2)9-11)13(15)16-14(3,4)5/h7-9H,6H2,1-5H3
InChIKeyZRXZVPZXRFQELY-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
tert-butyl 4-bromo-2-methylbenzoate;ethane
CID 144552555
ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 139721385
tert-butyl 4-ethynyl-2-methylbenzoate
CID 86730029
ethane;2-methylbutan-2-yl 4-(aminomethyl)-2-methylbenzoate;molecular hydrogen
CID 143346324
(1-deuterio-2-methylpropan-2-yl) 2,4-dimethylbenzoate
CID 141167332
ethyl 4-(bromomethyl)-2-methylbenzoate
CID 21257185
tert-butyl 4-(bromomethyl)-2-fluorobenzoate
CID 89499454
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 4-[(2-cyanoacetyl)amino]-2-methylbenzoate
CID 91661071

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethyl-2-methylbenzoate?
The IUPAC name of tert-butyl 4-ethyl-2-methylbenzoate (CID 123623163) is tert-butyl 4-ethyl-2-methylbenzoate.
What is the SMILES notation for tert-butyl 4-ethyl-2-methylbenzoate?
The canonical SMILES for tert-butyl 4-ethyl-2-methylbenzoate is CCc1ccc(C(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl 4-ethyl-2-methylbenzoate?
The InChIKey is ZRXZVPZXRFQELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-6-11-7-8-12(10(2)9-11)13(15)16-14(3,4)5/h7-9H,6H2,1-5H3.
What are the key properties of tert-butyl 4-ethyl-2-methylbenzoate?
tert-butyl 4-ethyl-2-methylbenzoate has a molecular weight of 220.31 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethyl-2-methylbenzoate is sourced from PubChem (CID 123623163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).