cyclohexa-1,3-diene-1,2-dicarboxylic acid

C8H8O4 — CID 20520338

IUPACcyclohexa-1,3-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)CCC=C1
InChIInChI=1S/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1,3H,2,4H2,(H,9,10)(H,11,12)
InChIKeyGOWHHUDNXNDUAS-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.80
Rot. Bonds2

About cyclohexa-1,3-diene-1,2-dicarboxylic acid

cyclohexa-1,3-diene-1,2-dicarboxylic acid (PubChem CID 20520338) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is cyclohexa-1,3-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Namecyclohexa-1,3-diene-1,2-dicarboxylic acid
PubChem CID20520338
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Namecyclohexa-1,3-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)CCC=C1
InChIInChI=1S/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1,3H,2,4H2,(H,9,10)(H,11,12)
InChIKeyGOWHHUDNXNDUAS-UHFFFAOYSA-N
XLogP0.80
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-diene-1,2-dicarboxylic acid?
The IUPAC name of cyclohexa-1,3-diene-1,2-dicarboxylic acid (CID 20520338) is cyclohexa-1,3-diene-1,2-dicarboxylic acid.
What is the SMILES notation for cyclohexa-1,3-diene-1,2-dicarboxylic acid?
The canonical SMILES for cyclohexa-1,3-diene-1,2-dicarboxylic acid is O=C(O)C1=C(C(=O)O)CCC=C1.
What is the InChIKey of cyclohexa-1,3-diene-1,2-dicarboxylic acid?
The InChIKey is GOWHHUDNXNDUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1,3H,2,4H2,(H,9,10)(H,11,12).
What are the key properties of cyclohexa-1,3-diene-1,2-dicarboxylic acid?
cyclohexa-1,3-diene-1,2-dicarboxylic acid has a molecular weight of 168.15 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 20520338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).