diethyl benzene-1,4-dicarboxylate;2,3-diethylterephthalic acid

C24H28O8 — CID 160968833

IUPACdiethyl benzene-1,4-dicarboxylate;2,3-diethylterephthalic acid
SMILESCCOC(=O)c1ccc(C(=O)OCC)cc1.CCc1c(C(=O)O)ccc(C(=O)O)c1CC
InChIInChI=1S/2C12H14O4/c1-3-15-11(13)9-5-7-10(8-6-9)12(14)16-4-2;1-3-7-8(4-2)10(12(15)16)6-5-9(7)11(13)14/h5-8H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeySXZKJYZPNIEGPU-UHFFFAOYSA-N
MW444.48 g/mol
LogP4.25
Rot. Bonds8

About diethyl benzene-1,4-dicarboxylate;2,3-diethylterephthalic acid

diethyl benzene-1,4-dicarboxylate;2,3-diethylterephthalic acid (PubChem CID 160968833) has the molecular formula C24H28O8 and a molecular weight of 444.48 g/mol. Its IUPAC name is diethyl benzene-1,4-dicarboxylate;2,3-diethylterephthalic acid.

Molecular Properties

Compound Namediethyl benzene-1,4-dicarboxylate;2,3-diethylterephthalic acid
PubChem CID160968833
Molecular FormulaC24H28O8
Molecular Weight444.48 g/mol
Exact Mass444.18
IUPAC Namediethyl benzene-1,4-dicarboxylate;2,3-diethylterephthalic acid
SMILESCCOC(=O)c1ccc(C(=O)OCC)cc1.CCc1c(C(=O)O)ccc(C(=O)O)c1CC
InChIInChI=1S/2C12H14O4/c1-3-15-11(13)9-5-7-10(8-6-9)12(14)16-4-2;1-3-7-8(4-2)10(12(15)16)6-5-9(7)11(13)14/h5-8H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeySXZKJYZPNIEGPU-UHFFFAOYSA-N
XLogP4.25
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl benzoate;phthalic acid
CID 159584831
4-ethoxycarbonyl-2-hydroxybenzoic acid
CID 51063880
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
CID 54479928
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
ethane;ethyl 4-methylbenzoate
CID 142095143
CID 158970570
CID 158970570
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-aminobenzoate
CID 2337

Frequently Asked Questions

What is the IUPAC name of diethyl benzene-1,4-dicarboxylate;2,3-diethylterephthalic acid?
The IUPAC name of diethyl benzene-1,4-dicarboxylate;2,3-diethylterephthalic acid (CID 160968833) is diethyl benzene-1,4-dicarboxylate;2,3-diethylterephthalic acid.
What is the SMILES notation for diethyl benzene-1,4-dicarboxylate;2,3-diethylterephthalic acid?
The canonical SMILES for diethyl benzene-1,4-dicarboxylate;2,3-diethylterephthalic acid is CCOC(=O)c1ccc(C(=O)OCC)cc1.CCc1c(C(=O)O)ccc(C(=O)O)c1CC.
What is the InChIKey of diethyl benzene-1,4-dicarboxylate;2,3-diethylterephthalic acid?
The InChIKey is SXZKJYZPNIEGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H14O4/c1-3-15-11(13)9-5-7-10(8-6-9)12(14)16-4-2;1-3-7-8(4-2)10(12(15)16)6-5-9(7)11(13)14/h5-8H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of diethyl benzene-1,4-dicarboxylate;2,3-diethylterephthalic acid?
diethyl benzene-1,4-dicarboxylate;2,3-diethylterephthalic acid has a molecular weight of 444.48 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl benzene-1,4-dicarboxylate;2,3-diethylterephthalic acid is sourced from PubChem (CID 160968833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).