dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane

C13H18O4 — CID 144706370

IUPACdimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
SMILESCC.COC(=O)c1cccc(C)c1C(=O)OC
InChIInChI=1S/C11H12O4.C2H6/c1-7-5-4-6-8(10(12)14-2)9(7)11(13)15-3;1-2/h4-6H,1-3H3;1-2H3
InChIKeyRAYXZTYFLGFZSY-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.59
Rot. Bonds2

About dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane

dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane (PubChem CID 144706370) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane.

Molecular Properties

Compound Namedimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
PubChem CID144706370
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namedimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
SMILESCC.COC(=O)c1cccc(C)c1C(=O)OC
InChIInChI=1S/C11H12O4.C2H6/c1-7-5-4-6-8(10(12)14-2)9(7)11(13)15-3;1-2/h4-6H,1-3H3;1-2H3
InChIKeyRAYXZTYFLGFZSY-UHFFFAOYSA-N
XLogP2.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2,2-dimethylpropanoyl)-3-methylbenzoate
CID 22922977
ethane;methane;methyl 2-methylbenzoate
CID 168902289
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
ethane;methyl 2-methyl-6-propan-2-ylbenzoate
CID 144651677
dimethyl 3-trimethylsilylbenzene-1,2-dicarboxylate
CID 24938477
dimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate
CID 70548009
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
2-(2-carboxy-6-methylbenzoyl)oxycarbonyl-3-methylbenzoic acid
CID 21117283
methyl 2-methyl-6-methylsulfonylbenzoate
CID 174534028
CID 88887659
CID 88887659
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane?
The IUPAC name of dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane (CID 144706370) is dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane.
What is the SMILES notation for dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane?
The canonical SMILES for dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane is CC.COC(=O)c1cccc(C)c1C(=O)OC.
What is the InChIKey of dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane?
The InChIKey is RAYXZTYFLGFZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4.C2H6/c1-7-5-4-6-8(10(12)14-2)9(7)11(13)15-3;1-2/h4-6H,1-3H3;1-2H3.
What are the key properties of dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane?
dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane has a molecular weight of 238.28 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane is sourced from PubChem (CID 144706370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).