oxepine-4,5-dicarboxylic acid

C8H6O5 — CID 89453114

IUPACoxepine-4,5-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)C=COC=C1
InChIInChI=1S/C8H6O5/c9-7(10)5-1-3-13-4-2-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKeyVHSAUJITKSUQNL-UHFFFAOYSA-N
MW182.13 g/mol
LogP0.51
Rot. Bonds2

About oxepine-4,5-dicarboxylic acid

oxepine-4,5-dicarboxylic acid (PubChem CID 89453114) has the molecular formula C8H6O5 and a molecular weight of 182.13 g/mol. Its IUPAC name is oxepine-4,5-dicarboxylic acid.

Molecular Properties

Compound Nameoxepine-4,5-dicarboxylic acid
PubChem CID89453114
Molecular FormulaC8H6O5
Molecular Weight182.13 g/mol
Exact Mass182.02
IUPAC Nameoxepine-4,5-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)C=COC=C1
InChIInChI=1S/C8H6O5/c9-7(10)5-1-3-13-4-2-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKeyVHSAUJITKSUQNL-UHFFFAOYSA-N
XLogP0.51
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.13
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(methylcarbamoyl)cycloocta-1,3,5,7-tetraene-1-carboxylic acid
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1,4-dioxine-2,6-dicarboxylic acid
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4-(2,6-dicarboxy-4-pyridinyl)pyridine-2,6-dicarboxylic acid;trihydrate
CID 139149283
3-methyl-1λ3-iodacyclohexa-1,3,5-triene-4-carboxylic acid
CID 142738066
bis(1,1'-biphenyl);carbonate
CID 23514328
1,1'-biphenyl;1,4-dioxine;hydrochloride
CID 160874160
oxirene;silver
CID 175025896
azane;oxirene
CID 175947749
bicyclo[2.2.0]hexa-1,3,5-triene;oxalic acid
CID 174547158

Frequently Asked Questions

What is the IUPAC name of oxepine-4,5-dicarboxylic acid?
The IUPAC name of oxepine-4,5-dicarboxylic acid (CID 89453114) is oxepine-4,5-dicarboxylic acid.
What is the SMILES notation for oxepine-4,5-dicarboxylic acid?
The canonical SMILES for oxepine-4,5-dicarboxylic acid is O=C(O)C1=C(C(=O)O)C=COC=C1.
What is the InChIKey of oxepine-4,5-dicarboxylic acid?
The InChIKey is VHSAUJITKSUQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O5/c9-7(10)5-1-3-13-4-2-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12).
What are the key properties of oxepine-4,5-dicarboxylic acid?
oxepine-4,5-dicarboxylic acid has a molecular weight of 182.13 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxepine-4,5-dicarboxylic acid is sourced from PubChem (CID 89453114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).