dimethyl 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate

C21H22O5 — CID 67631278

IUPACdimethyl 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate
SMILESCOC(=O)C(C)(C(=O)C(C)(C(=O)OC)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22O5/c1-20(18(23)25-3,15-11-7-5-8-12-15)17(22)21(2,19(24)26-4)16-13-9-6-10-14-16/h5-14H,1-4H3
InChIKeyUXBQSMPDMCATHO-UHFFFAOYSA-N
MW354.40 g/mol
LogP2.82
Rot. Bonds6

About dimethyl 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate

dimethyl 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate (PubChem CID 67631278) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is dimethyl 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate.

Molecular Properties

Compound Namedimethyl 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate
PubChem CID67631278
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Namedimethyl 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate
SMILESCOC(=O)C(C)(C(=O)C(C)(C(=O)OC)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22O5/c1-20(18(23)25-3,15-11-7-5-8-12-15)17(22)21(2,19(24)26-4)16-13-9-6-10-14-16/h5-14H,1-4H3
InChIKeyUXBQSMPDMCATHO-UHFFFAOYSA-N
XLogP2.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dimethyl 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate?
The IUPAC name of dimethyl 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate (CID 67631278) is dimethyl 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate.
What is the SMILES notation for dimethyl 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate?
The canonical SMILES for dimethyl 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate is COC(=O)C(C)(C(=O)C(C)(C(=O)OC)c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate?
The InChIKey is UXBQSMPDMCATHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-20(18(23)25-3,15-11-7-5-8-12-15)17(22)21(2,19(24)26-4)16-13-9-6-10-14-16/h5-14H,1-4H3.
What are the key properties of dimethyl 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate?
dimethyl 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate has a molecular weight of 354.40 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate is sourced from PubChem (CID 67631278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).