dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane

C13H18O4 — CID 143252882

IUPACdimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
SMILESCC.COC(=O)c1ccc(C(=O)OC)c(C)c1
InChIInChI=1S/C11H12O4.C2H6/c1-7-6-8(10(12)14-2)4-5-9(7)11(13)15-3;1-2/h4-6H,1-3H3;1-2H3
InChIKeyMQIBKUANOKKAOQ-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.59
Rot. Bonds2

About dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane

dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane (PubChem CID 143252882) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane.

Molecular Properties

Compound Namedimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
PubChem CID143252882
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namedimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
SMILESCC.COC(=O)c1ccc(C(=O)OC)c(C)c1
InChIInChI=1S/C11H12O4.C2H6/c1-7-6-8(10(12)14-2)4-5-9(7)11(13)15-3;1-2/h4-6H,1-3H3;1-2H3
InChIKeyMQIBKUANOKKAOQ-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

1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 174737774
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
4-O-methyl 1-O-sulfo 2-methylbenzene-1,4-dicarboxylate
CID 22605100
methyl 4-(hydrazinecarbonyl)-2-methylbenzoate
CID 162059999
methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate
CID 146011211
methyl 4-(2-chloropropanoyl)-2-methylbenzoate
CID 134635112
methyl 3-methyl-4-(3-methylbut-2-enoyl)benzoate
CID 146011221
dimethyl 4-acetylbenzene-1,3-dicarboxylate
CID 69333095
ethane;4-methoxycarbonylphthalic acid
CID 143938031
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
methyl 4-(3-chloropropanoyl)-3-methylbenzoate
CID 134613629
methyl 4-(3-chloropropanoyl)-2-methylbenzoate
CID 134613630

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane?
The IUPAC name of dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane (CID 143252882) is dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane.
What is the SMILES notation for dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane?
The canonical SMILES for dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane is CC.COC(=O)c1ccc(C(=O)OC)c(C)c1.
What is the InChIKey of dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane?
The InChIKey is MQIBKUANOKKAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4.C2H6/c1-7-6-8(10(12)14-2)4-5-9(7)11(13)15-3;1-2/h4-6H,1-3H3;1-2H3.
What are the key properties of dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane?
dimethyl 2-methylbenzene-1,4-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 2-methylbenzene-1,4-dicarboxylate;ethane is sourced from PubChem (CID 143252882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).