ethyl 2-methyl-4-oxo-2-(2-phenylethyl)-3H-pyran-5-carboxylate

C17H20O4 — CID 395041

IUPACethyl 2-methyl-4-oxo-2-(2-phenylethyl)-3H-pyran-5-carboxylate
SMILESCCOC(=O)C1=COC(CC1=O)(C)CCC2=CC=CC=C2
InChIInChI=1S/C17H20O4/c1-3-20-16(19)14-12-21-17(2,11-15(14)18)10-9-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3
InChIKeyNKLQGZDNGKMBFM-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.00
Rot. Bonds6

About ethyl 2-methyl-4-oxo-2-(2-phenylethyl)-3H-pyran-5-carboxylate

ethyl 2-methyl-4-oxo-2-(2-phenylethyl)-3H-pyran-5-carboxylate (PubChem CID 395041) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is ethyl 2-methyl-4-oxo-2-(2-phenylethyl)-3H-pyran-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-oxo-2-(2-phenylethyl)-3H-pyran-5-carboxylate
PubChem CID395041
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Nameethyl 2-methyl-4-oxo-2-(2-phenylethyl)-3H-pyran-5-carboxylate
SMILESCCOC(=O)C1=COC(CC1=O)(C)CCC2=CC=CC=C2
InChIInChI=1S/C17H20O4/c1-3-20-16(19)14-12-21-17(2,11-15(14)18)10-9-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3
InChIKeyNKLQGZDNGKMBFM-UHFFFAOYSA-N
XLogP3.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity421

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-oxo-2-(2-phenylethyl)-3H-pyran-5-carboxylate?
The IUPAC name of ethyl 2-methyl-4-oxo-2-(2-phenylethyl)-3H-pyran-5-carboxylate (CID 395041) is ethyl 2-methyl-4-oxo-2-(2-phenylethyl)-3H-pyran-5-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-oxo-2-(2-phenylethyl)-3H-pyran-5-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-oxo-2-(2-phenylethyl)-3H-pyran-5-carboxylate is CCOC(=O)C1=COC(CC1=O)(C)CCC2=CC=CC=C2.
What is the InChIKey of ethyl 2-methyl-4-oxo-2-(2-phenylethyl)-3H-pyran-5-carboxylate?
The InChIKey is NKLQGZDNGKMBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-3-20-16(19)14-12-21-17(2,11-15(14)18)10-9-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3.
What are the key properties of ethyl 2-methyl-4-oxo-2-(2-phenylethyl)-3H-pyran-5-carboxylate?
ethyl 2-methyl-4-oxo-2-(2-phenylethyl)-3H-pyran-5-carboxylate has a molecular weight of 288.34 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-oxo-2-(2-phenylethyl)-3H-pyran-5-carboxylate is sourced from PubChem (CID 395041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).