cyclopenta-1,4-diene-1-carboxylic acid

C6H6O2 — CID 10942372

IUPACcyclopenta-1,4-diene-1-carboxylic acid
SMILESO=C(O)C1=CCC=C1
InChIInChI=1S/C6H6O2/c7-6(8)5-3-1-2-4-5/h1,3-4H,2H2,(H,7,8)
InChIKeySSQJVWMCDAVRGW-UHFFFAOYSA-N
MW110.11 g/mol
LogP0.96
Rot. Bonds1

About cyclopenta-1,4-diene-1-carboxylic acid

cyclopenta-1,4-diene-1-carboxylic acid (PubChem CID 10942372) has the molecular formula C6H6O2 and a molecular weight of 110.11 g/mol. Its IUPAC name is cyclopenta-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Namecyclopenta-1,4-diene-1-carboxylic acid
PubChem CID10942372
Molecular FormulaC6H6O2
Molecular Weight110.11 g/mol
Exact Mass110.04
IUPAC Namecyclopenta-1,4-diene-1-carboxylic acid
SMILESO=C(O)C1=CCC=C1
InChIInChI=1S/C6H6O2/c7-6(8)5-3-1-2-4-5/h1,3-4H,2H2,(H,7,8)
InChIKeySSQJVWMCDAVRGW-UHFFFAOYSA-N
XLogP0.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.11
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,4-diene-1-carboxylic acid?
The IUPAC name of cyclopenta-1,4-diene-1-carboxylic acid (CID 10942372) is cyclopenta-1,4-diene-1-carboxylic acid.
What is the SMILES notation for cyclopenta-1,4-diene-1-carboxylic acid?
The canonical SMILES for cyclopenta-1,4-diene-1-carboxylic acid is O=C(O)C1=CCC=C1.
What is the InChIKey of cyclopenta-1,4-diene-1-carboxylic acid?
The InChIKey is SSQJVWMCDAVRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2/c7-6(8)5-3-1-2-4-5/h1,3-4H,2H2,(H,7,8).
What are the key properties of cyclopenta-1,4-diene-1-carboxylic acid?
cyclopenta-1,4-diene-1-carboxylic acid has a molecular weight of 110.11 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 10942372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).