diethyl benzene-1,3-dicarboxylate

C12H14O4 — CID 12491

IUPACdiethyl benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cccc(C(=O)OCC)c1
InChIInChI=1S/C12H14O4/c1-3-15-11(13)9-6-5-7-10(8-9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
InChIKeyJLVWYWVLMFVCDI-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.04
Rot. Bonds4

About diethyl benzene-1,3-dicarboxylate

diethyl benzene-1,3-dicarboxylate (PubChem CID 12491) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is diethyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl benzene-1,3-dicarboxylate
PubChem CID12491
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namediethyl benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cccc(C(=O)OCC)c1
InChIInChI=1S/C12H14O4/c1-3-15-11(13)9-6-5-7-10(8-9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
InChIKeyJLVWYWVLMFVCDI-UHFFFAOYSA-N
XLogP2.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 3-(125I)iodobenzoate
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ethyl 3-(aminomethyl)benzoate
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3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
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ethyl 3-(4-ethoxycarbonylphenyl)benzoate
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ethyl 3-(1-hydroxy-3-oxobut-1-enyl)benzoate
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(3-ethoxycarbonylphenyl)iminoazanium
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Frequently Asked Questions

What is the IUPAC name of diethyl benzene-1,3-dicarboxylate?
The IUPAC name of diethyl benzene-1,3-dicarboxylate (CID 12491) is diethyl benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl benzene-1,3-dicarboxylate is CCOC(=O)c1cccc(C(=O)OCC)c1.
What is the InChIKey of diethyl benzene-1,3-dicarboxylate?
The InChIKey is JLVWYWVLMFVCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-15-11(13)9-6-5-7-10(8-9)12(14)16-4-2/h5-8H,3-4H2,1-2H3.
What are the key properties of diethyl benzene-1,3-dicarboxylate?
diethyl benzene-1,3-dicarboxylate has a molecular weight of 222.24 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 12491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).