6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxylic acid

C8H6O3 — CID 57366870

IUPAC6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C=C1C=CC=CC1C(=O)O
InChIInChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,7H,(H,10,11)
InChIKeyCDUACMUYDHRMBX-UHFFFAOYSA-N
MW150.13 g/mol
LogP0.57
Rot. Bonds1

About 6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxylic acid

6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 57366870) has the molecular formula C8H6O3 and a molecular weight of 150.13 g/mol. Its IUPAC name is 6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID57366870
Molecular FormulaC8H6O3
Molecular Weight150.13 g/mol
Exact Mass150.03
IUPAC Name6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C=C1C=CC=CC1C(=O)O
InChIInChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,7H,(H,10,11)
InChIKeyCDUACMUYDHRMBX-UHFFFAOYSA-N
XLogP0.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.13
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxylic acid (CID 57366870) is 6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxylic acid is O=C=C1C=CC=CC1C(=O)O.
What is the InChIKey of 6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is CDUACMUYDHRMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,7H,(H,10,11).
What are the key properties of 6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxylic acid?
6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 150.13 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 57366870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).