diethyl 4-methyl-6-oxo-2-phenylcyclohex-4-ene-1,3-dicarboxylate

C19H22O5 — CID 6618657

IUPACdiethyl 4-methyl-6-oxo-2-phenylcyclohex-4-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)C=C(C)C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C19H22O5/c1-4-23-18(21)15-12(3)11-14(20)17(19(22)24-5-2)16(15)13-9-7-6-8-10-13/h6-11,15-17H,4-5H2,1-3H3
InChIKeyBTMLEGNAFVZYJO-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.66
Rot. Bonds5

About diethyl 4-methyl-6-oxo-2-phenylcyclohex-4-ene-1,3-dicarboxylate

diethyl 4-methyl-6-oxo-2-phenylcyclohex-4-ene-1,3-dicarboxylate (PubChem CID 6618657) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is diethyl 4-methyl-6-oxo-2-phenylcyclohex-4-ene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-methyl-6-oxo-2-phenylcyclohex-4-ene-1,3-dicarboxylate
PubChem CID6618657
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Namediethyl 4-methyl-6-oxo-2-phenylcyclohex-4-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)C=C(C)C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C19H22O5/c1-4-23-18(21)15-12(3)11-14(20)17(19(22)24-5-2)16(15)13-9-7-6-8-10-13/h6-11,15-17H,4-5H2,1-3H3
InChIKeyBTMLEGNAFVZYJO-UHFFFAOYSA-N
XLogP2.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.66
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 diethyl 4-methyl-6-oxo-2-phenylcyclohex-4-ene-1,3-dicarboxylate?
The IUPAC name of diethyl 4-methyl-6-oxo-2-phenylcyclohex-4-ene-1,3-dicarboxylate (CID 6618657) is diethyl 4-methyl-6-oxo-2-phenylcyclohex-4-ene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 4-methyl-6-oxo-2-phenylcyclohex-4-ene-1,3-dicarboxylate?
The canonical SMILES for diethyl 4-methyl-6-oxo-2-phenylcyclohex-4-ene-1,3-dicarboxylate is CCOC(=O)C1C(=O)C=C(C)C(C(=O)OCC)C1c1ccccc1.
What is the InChIKey of diethyl 4-methyl-6-oxo-2-phenylcyclohex-4-ene-1,3-dicarboxylate?
The InChIKey is BTMLEGNAFVZYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5/c1-4-23-18(21)15-12(3)11-14(20)17(19(22)24-5-2)16(15)13-9-7-6-8-10-13/h6-11,15-17H,4-5H2,1-3H3.
What are the key properties of diethyl 4-methyl-6-oxo-2-phenylcyclohex-4-ene-1,3-dicarboxylate?
diethyl 4-methyl-6-oxo-2-phenylcyclohex-4-ene-1,3-dicarboxylate has a molecular weight of 330.38 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methyl-6-oxo-2-phenylcyclohex-4-ene-1,3-dicarboxylate is sourced from PubChem (CID 6618657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).