dimethyl 3,5-dimethylbenzene-1,2-dicarboxylate

C12H14O4 — CID 11499546

IUPACdimethyl 3,5-dimethylbenzene-1,2-dicarboxylate
SMILESCOC(=O)c1cc(C)cc(C)c1C(=O)OC
InChIInChI=1S/C12H14O4/c1-7-5-8(2)10(12(14)16-4)9(6-7)11(13)15-3/h5-6H,1-4H3
InChIKeyCYHHFDSYILYGJK-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.88
Rot. Bonds2

About dimethyl 3,5-dimethylbenzene-1,2-dicarboxylate

dimethyl 3,5-dimethylbenzene-1,2-dicarboxylate (PubChem CID 11499546) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is dimethyl 3,5-dimethylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,5-dimethylbenzene-1,2-dicarboxylate
PubChem CID11499546
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namedimethyl 3,5-dimethylbenzene-1,2-dicarboxylate
SMILESCOC(=O)c1cc(C)cc(C)c1C(=O)OC
InChIInChI=1S/C12H14O4/c1-7-5-8(2)10(12(14)16-4)9(6-7)11(13)15-3/h5-6H,1-4H3
InChIKeyCYHHFDSYILYGJK-UHFFFAOYSA-N
XLogP1.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3,5-dimethylbenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3,5-dimethylbenzene-1,2-dicarboxylate (CID 11499546) is dimethyl 3,5-dimethylbenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3,5-dimethylbenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3,5-dimethylbenzene-1,2-dicarboxylate is COC(=O)c1cc(C)cc(C)c1C(=O)OC.
What is the InChIKey of dimethyl 3,5-dimethylbenzene-1,2-dicarboxylate?
The InChIKey is CYHHFDSYILYGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-7-5-8(2)10(12(14)16-4)9(6-7)11(13)15-3/h5-6H,1-4H3.
What are the key properties of dimethyl 3,5-dimethylbenzene-1,2-dicarboxylate?
dimethyl 3,5-dimethylbenzene-1,2-dicarboxylate has a molecular weight of 222.24 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,5-dimethylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 11499546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).