palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid

C14H12O4Pd — CID 174927454

IUPACpalladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)C=CC(c2ccccc2)=CC1.[Pd]
InChIInChI=1S/C14H12O4.Pd/c15-12(16)14(13(17)18)8-6-11(7-9-14)10-4-2-1-3-5-10;/h1-8H,9H2,(H,15,16)(H,17,18);
InChIKeyMDBDYYDBRYFTQP-UHFFFAOYSA-N
MW350.67 g/mol
LogP2.18
Rot. Bonds3

About palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid

palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid (PubChem CID 174927454) has the molecular formula C14H12O4Pd and a molecular weight of 350.67 g/mol. Its IUPAC name is palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid.

Molecular Properties

Compound Namepalladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
PubChem CID174927454
Molecular FormulaC14H12O4Pd
Molecular Weight350.67 g/mol
Exact Mass349.98
IUPAC Namepalladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)C=CC(c2ccccc2)=CC1.[Pd]
InChIInChI=1S/C14H12O4.Pd/c15-12(16)14(13(17)18)8-6-11(7-9-14)10-4-2-1-3-5-10;/h1-8H,9H2,(H,15,16)(H,17,18);
InChIKeyMDBDYYDBRYFTQP-UHFFFAOYSA-N
XLogP2.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.67
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid?
The IUPAC name of palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid (CID 174927454) is palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid.
What is the SMILES notation for palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid?
The canonical SMILES for palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid is O=C(O)C1(C(=O)O)C=CC(c2ccccc2)=CC1.[Pd].
What is the InChIKey of palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid?
The InChIKey is MDBDYYDBRYFTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4.Pd/c15-12(16)14(13(17)18)8-6-11(7-9-14)10-4-2-1-3-5-10;/h1-8H,9H2,(H,15,16)(H,17,18);.
What are the key properties of palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid?
palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid has a molecular weight of 350.67 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid is sourced from PubChem (CID 174927454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).