ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate

C18H26O4 — CID 4229880

IUPACditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
SMILESCc1cc(C(=O)OC(C)(C)C)c(C)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26O4/c1-11-9-14(16(20)22-18(6,7)8)12(2)10-13(11)15(19)21-17(3,4)5/h9-10H,1-8H3
InChIKeyRYGTVFSDZMLQBU-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.21
Rot. Bonds2

About ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate

ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate (PubChem CID 4229880) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
PubChem CID4229880
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Nameditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
SMILESCc1cc(C(=O)OC(C)(C)C)c(C)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26O4/c1-11-9-14(16(20)22-18(6,7)8)12(2)10-13(11)15(19)21-17(3,4)5/h9-10H,1-8H3
InChIKeyRYGTVFSDZMLQBU-UHFFFAOYSA-N
XLogP4.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-amino-2,4-dimethylbenzoate
CID 102706046
4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69126225
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800
tert-butyl 4-ethyl-2-methylbenzoate
CID 123623163
2-O-tert-butyl 1-O-(2,2-dimethylpropyl) 4,5-dimethylbenzene-1,2-dicarboxylate
CID 23502441
tert-butyl 4-bromo-2-methylbenzoate;ethane
CID 144552555
tert-butyl 4-ethynyl-2-methylbenzoate
CID 86730029
tert-butyl 5-(acetyloxymethyl)-4-iodo-2-methylbenzoate
CID 67318979
(1-deuterio-2-methylpropan-2-yl) 2,4-dimethylbenzoate
CID 141167332
tert-butyl 2,3-diamino-5-methylbenzoate
CID 81443568
2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502195

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate (CID 4229880) is ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate is Cc1cc(C(=O)OC(C)(C)C)c(C)cc1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate?
The InChIKey is RYGTVFSDZMLQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-11-9-14(16(20)22-18(6,7)8)12(2)10-13(11)15(19)21-17(3,4)5/h9-10H,1-8H3.
What are the key properties of ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate?
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate has a molecular weight of 306.40 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 4229880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).