2-O-tert-butyl 1-O-(2,2-dimethylpropyl) 4,5-dimethylbenzene-1,2-dicarboxylate

C19H28O4 — CID 23502441

IUPAC2-O-tert-butyl 1-O-(2,2-dimethylpropyl) 4,5-dimethylbenzene-1,2-dicarboxylate
SMILESCc1cc(C(=O)OCC(C)(C)C)c(C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C19H28O4/c1-12-9-14(16(20)22-11-18(3,4)5)15(10-13(12)2)17(21)23-19(6,7)8/h9-10H,11H2,1-8H3
InChIKeyGLINNGYLYXVKOC-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.46
Rot. Bonds3

About 2-O-tert-butyl 1-O-(2,2-dimethylpropyl) 4,5-dimethylbenzene-1,2-dicarboxylate

2-O-tert-butyl 1-O-(2,2-dimethylpropyl) 4,5-dimethylbenzene-1,2-dicarboxylate (PubChem CID 23502441) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-(2,2-dimethylpropyl) 4,5-dimethylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-(2,2-dimethylpropyl) 4,5-dimethylbenzene-1,2-dicarboxylate
PubChem CID23502441
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name2-O-tert-butyl 1-O-(2,2-dimethylpropyl) 4,5-dimethylbenzene-1,2-dicarboxylate
SMILESCc1cc(C(=O)OCC(C)(C)C)c(C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C19H28O4/c1-12-9-14(16(20)22-11-18(3,4)5)15(10-13(12)2)17(21)23-19(6,7)8/h9-10H,11H2,1-8H3
InChIKeyGLINNGYLYXVKOC-UHFFFAOYSA-N
XLogP4.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69126225
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-methylbenzene-1,2-dicarboxylate
CID 69119809
2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502195
tert-butyl 5-amino-2,4-dimethylbenzoate
CID 102706046
2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-ethylbenzene-1,2-dicarboxylate
CID 69119690
2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-fluorobenzene-1,2-dicarboxylate
CID 69124983
1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate
CID 23502380
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
tert-butyl 4-ethyl-2-methylbenzoate
CID 123623163
2,2-dimethylpropyl 2,5-difluorobenzoate
CID 91716897
bis(2,2-dimethylpropyl) 2-methylthiophene-3,4-dicarboxylate
CID 140513739

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-(2,2-dimethylpropyl) 4,5-dimethylbenzene-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-(2,2-dimethylpropyl) 4,5-dimethylbenzene-1,2-dicarboxylate (CID 23502441) is 2-O-tert-butyl 1-O-(2,2-dimethylpropyl) 4,5-dimethylbenzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-(2,2-dimethylpropyl) 4,5-dimethylbenzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-(2,2-dimethylpropyl) 4,5-dimethylbenzene-1,2-dicarboxylate is Cc1cc(C(=O)OCC(C)(C)C)c(C(=O)OC(C)(C)C)cc1C.
What is the InChIKey of 2-O-tert-butyl 1-O-(2,2-dimethylpropyl) 4,5-dimethylbenzene-1,2-dicarboxylate?
The InChIKey is GLINNGYLYXVKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-12-9-14(16(20)22-11-18(3,4)5)15(10-13(12)2)17(21)23-19(6,7)8/h9-10H,11H2,1-8H3.
What are the key properties of 2-O-tert-butyl 1-O-(2,2-dimethylpropyl) 4,5-dimethylbenzene-1,2-dicarboxylate?
2-O-tert-butyl 1-O-(2,2-dimethylpropyl) 4,5-dimethylbenzene-1,2-dicarboxylate has a molecular weight of 320.43 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-(2,2-dimethylpropyl) 4,5-dimethylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 23502441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).