tert-butyl 2,3,4,5,6-pentamethylbenzoate

C16H24O2 — CID 22996594

IUPACtert-butyl 2,3,4,5,6-pentamethylbenzoate
SMILESCc1c(C)c(C)c(C(=O)OC(C)(C)C)c(C)c1C
InChIInChI=1S/C16H24O2/c1-9-10(2)12(4)14(13(5)11(9)3)15(17)18-16(6,7)8/h1-8H3
InChIKeyIZJLCYUJOJBHQE-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.18
Rot. Bonds1

About tert-butyl 2,3,4,5,6-pentamethylbenzoate

tert-butyl 2,3,4,5,6-pentamethylbenzoate (PubChem CID 22996594) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is tert-butyl 2,3,4,5,6-pentamethylbenzoate.

Molecular Properties

Compound Nametert-butyl 2,3,4,5,6-pentamethylbenzoate
PubChem CID22996594
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Nametert-butyl 2,3,4,5,6-pentamethylbenzoate
SMILESCc1c(C)c(C)c(C(=O)OC(C)(C)C)c(C)c1C
InChIInChI=1S/C16H24O2/c1-9-10(2)12(4)14(13(5)11(9)3)15(17)18-16(6,7)8/h1-8H3
InChIKeyIZJLCYUJOJBHQE-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3,4,5,6-pentamethylbenzoate?
The IUPAC name of tert-butyl 2,3,4,5,6-pentamethylbenzoate (CID 22996594) is tert-butyl 2,3,4,5,6-pentamethylbenzoate.
What is the SMILES notation for tert-butyl 2,3,4,5,6-pentamethylbenzoate?
The canonical SMILES for tert-butyl 2,3,4,5,6-pentamethylbenzoate is Cc1c(C)c(C)c(C(=O)OC(C)(C)C)c(C)c1C.
What is the InChIKey of tert-butyl 2,3,4,5,6-pentamethylbenzoate?
The InChIKey is IZJLCYUJOJBHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-9-10(2)12(4)14(13(5)11(9)3)15(17)18-16(6,7)8/h1-8H3.
What are the key properties of tert-butyl 2,3,4,5,6-pentamethylbenzoate?
tert-butyl 2,3,4,5,6-pentamethylbenzoate has a molecular weight of 248.37 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3,4,5,6-pentamethylbenzoate is sourced from PubChem (CID 22996594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).