diethyl 3,4-dimethylbenzene-1,2-dicarboxylate

C14H18O4 — CID 66647906

IUPACdiethyl 3,4-dimethylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccc(C)c(C)c1C(=O)OCC
InChIInChI=1S/C14H18O4/c1-5-17-13(15)11-8-7-9(3)10(4)12(11)14(16)18-6-2/h7-8H,5-6H2,1-4H3
InChIKeyMARQWFLNNFAQGT-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.66
Rot. Bonds4

About diethyl 3,4-dimethylbenzene-1,2-dicarboxylate

diethyl 3,4-dimethylbenzene-1,2-dicarboxylate (PubChem CID 66647906) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is diethyl 3,4-dimethylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,4-dimethylbenzene-1,2-dicarboxylate
PubChem CID66647906
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namediethyl 3,4-dimethylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccc(C)c(C)c1C(=O)OCC
InChIInChI=1S/C14H18O4/c1-5-17-13(15)11-8-7-9(3)10(4)12(11)14(16)18-6-2/h7-8H,5-6H2,1-4H3
InChIKeyMARQWFLNNFAQGT-UHFFFAOYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,3,6-trimethylbenzoate
CID 13126297
ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate
CID 12546776
diethyl 4-methyl-3-sulfanylbenzene-1,2-dicarboxylate
CID 21433203
ethyl 2-formyl-3,4-dimethylbenzoate
CID 171024989
ethyl 3,4-dimethyl-2-methylsulfanylbenzoate
CID 18978007
2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid
CID 157327254
ethyl 2,6-dimethylbenzoate
CID 520807
1-O-ethyl 2-O-methyl 4-(2-aminoethyl)-3-methylbenzene-1,2-dicarboxylate
CID 67753208
ethyl 4-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 24974859
ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate
CID 116924381
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
CID 54479928
diethyl 2-bromopyridine-3,4-dicarboxylate
CID 163204042

Frequently Asked Questions

What is the IUPAC name of diethyl 3,4-dimethylbenzene-1,2-dicarboxylate?
The IUPAC name of diethyl 3,4-dimethylbenzene-1,2-dicarboxylate (CID 66647906) is diethyl 3,4-dimethylbenzene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 3,4-dimethylbenzene-1,2-dicarboxylate?
The canonical SMILES for diethyl 3,4-dimethylbenzene-1,2-dicarboxylate is CCOC(=O)c1ccc(C)c(C)c1C(=O)OCC.
What is the InChIKey of diethyl 3,4-dimethylbenzene-1,2-dicarboxylate?
The InChIKey is MARQWFLNNFAQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-5-17-13(15)11-8-7-9(3)10(4)12(11)14(16)18-6-2/h7-8H,5-6H2,1-4H3.
What are the key properties of diethyl 3,4-dimethylbenzene-1,2-dicarboxylate?
diethyl 3,4-dimethylbenzene-1,2-dicarboxylate has a molecular weight of 250.29 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,4-dimethylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 66647906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).