ditert-butyl 2-methylbenzene-1,4-dicarboxylate

C17H24O4 — CID 175662987

IUPACditert-butyl 2-methylbenzene-1,4-dicarboxylate
SMILESCc1cc(C(=O)OC(C)(C)C)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24O4/c1-11-10-12(14(18)20-16(2,3)4)8-9-13(11)15(19)21-17(5,6)7/h8-10H,1-7H3
InChIKeyHUSZIXGDWBZQMY-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.91
Rot. Bonds2

About ditert-butyl 2-methylbenzene-1,4-dicarboxylate

ditert-butyl 2-methylbenzene-1,4-dicarboxylate (PubChem CID 175662987) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is ditert-butyl 2-methylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-methylbenzene-1,4-dicarboxylate
PubChem CID175662987
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Nameditert-butyl 2-methylbenzene-1,4-dicarboxylate
SMILESCc1cc(C(=O)OC(C)(C)C)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24O4/c1-11-10-12(14(18)20-16(2,3)4)8-9-13(11)15(19)21-17(5,6)7/h8-10H,1-7H3
InChIKeyHUSZIXGDWBZQMY-UHFFFAOYSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
tert-butyl 4-ethyl-2-methylbenzoate
CID 123623163
tert-butyl 4-ethynyl-2-methylbenzoate
CID 86730029
(1-deuterio-2-methylpropan-2-yl) 2,4-dimethylbenzoate
CID 141167332
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
CID 23021695
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
tert-butyl 4-[(2-cyanoacetyl)amino]-2-methylbenzoate
CID 91661071
tert-butyl 5-amino-2,4-dimethylbenzoate
CID 102706046
4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69126225

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-methylbenzene-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2-methylbenzene-1,4-dicarboxylate (CID 175662987) is ditert-butyl 2-methylbenzene-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-methylbenzene-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2-methylbenzene-1,4-dicarboxylate is Cc1cc(C(=O)OC(C)(C)C)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-methylbenzene-1,4-dicarboxylate?
The InChIKey is HUSZIXGDWBZQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-11-10-12(14(18)20-16(2,3)4)8-9-13(11)15(19)21-17(5,6)7/h8-10H,1-7H3.
What are the key properties of ditert-butyl 2-methylbenzene-1,4-dicarboxylate?
ditert-butyl 2-methylbenzene-1,4-dicarboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-methylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 175662987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).