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

C8H8O4 — CID 18695899

IUPACcyclohexa-1,3-diene-1,3-dicarboxylic acid
SMILESO=C(O)C1=CCCC(C(=O)O)=C1
InChIInChI=1S/C8H8O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h2,4H,1,3H2,(H,9,10)(H,11,12)
InChIKeyMJZUVTBSHJXHRG-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.80
Rot. Bonds2

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

cyclohexa-1,3-diene-1,3-dicarboxylic acid (PubChem CID 18695899) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is cyclohexa-1,3-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namecyclohexa-1,3-diene-1,3-dicarboxylic acid
PubChem CID18695899
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Namecyclohexa-1,3-diene-1,3-dicarboxylic acid
SMILESO=C(O)C1=CCCC(C(=O)O)=C1
InChIInChI=1S/C8H8O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h2,4H,1,3H2,(H,9,10)(H,11,12)
InChIKeyMJZUVTBSHJXHRG-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-1,3-dicarboxylic acid?
The IUPAC name of cyclohexa-1,3-diene-1,3-dicarboxylic acid (CID 18695899) is cyclohexa-1,3-diene-1,3-dicarboxylic acid.
What is the SMILES notation for cyclohexa-1,3-diene-1,3-dicarboxylic acid?
The canonical SMILES for cyclohexa-1,3-diene-1,3-dicarboxylic acid is O=C(O)C1=CCCC(C(=O)O)=C1.
What is the InChIKey of cyclohexa-1,3-diene-1,3-dicarboxylic acid?
The InChIKey is MJZUVTBSHJXHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h2,4H,1,3H2,(H,9,10)(H,11,12).
What are the key properties of cyclohexa-1,3-diene-1,3-dicarboxylic acid?
cyclohexa-1,3-diene-1,3-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-1,3-dicarboxylic acid is sourced from PubChem (CID 18695899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).