benzene-1,3-dicarboxylate

C8H4O4-2 — CID 5461079

IUPACbenzene-1,3-dicarboxylate
SMILESO=C([O-])c1cccc(C(=O)[O-])c1
InChIInChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2
InChIKeyQQVIHTHCMHWDBS-UHFFFAOYSA-L
MW164.12 g/mol
LogP-1.59
Rot. Bonds2

About benzene-1,3-dicarboxylate

benzene-1,3-dicarboxylate (PubChem CID 5461079) has the molecular formula C8H4O4-2 and a molecular weight of 164.12 g/mol. Its IUPAC name is benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylate
PubChem CID5461079
Molecular FormulaC8H4O4-2
Molecular Weight164.12 g/mol
Exact Mass164.01
IUPAC Namebenzene-1,3-dicarboxylate
SMILESO=C([O-])c1cccc(C(=O)[O-])c1
InChIInChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2
InChIKeyQQVIHTHCMHWDBS-UHFFFAOYSA-L
XLogP-1.59
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.12
LogP ≤ 5-1.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylate?
The IUPAC name of benzene-1,3-dicarboxylate (CID 5461079) is benzene-1,3-dicarboxylate.
What is the SMILES notation for benzene-1,3-dicarboxylate?
The canonical SMILES for benzene-1,3-dicarboxylate is O=C([O-])c1cccc(C(=O)[O-])c1.
What is the InChIKey of benzene-1,3-dicarboxylate?
The InChIKey is QQVIHTHCMHWDBS-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2.
What are the key properties of benzene-1,3-dicarboxylate?
benzene-1,3-dicarboxylate has a molecular weight of 164.12 g/mol, XLogP of -1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylate is sourced from PubChem (CID 5461079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).