ethyl 2,2-dimethyl-4-oxo-6-phenyl-3H-pyran-5-carboxylate

C16H18O4 — CID 12525627

IUPACethyl 2,2-dimethyl-4-oxo-6-phenyl-3H-pyran-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(C)(C)CC1=O
InChIInChI=1S/C16H18O4/c1-4-19-15(18)13-12(17)10-16(2,3)20-14(13)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3
InChIKeyRTRXMEMFEDYLOY-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.73
Rot. Bonds3

About ethyl 2,2-dimethyl-4-oxo-6-phenyl-3H-pyran-5-carboxylate

ethyl 2,2-dimethyl-4-oxo-6-phenyl-3H-pyran-5-carboxylate (PubChem CID 12525627) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-4-oxo-6-phenyl-3H-pyran-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-4-oxo-6-phenyl-3H-pyran-5-carboxylate
PubChem CID12525627
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Nameethyl 2,2-dimethyl-4-oxo-6-phenyl-3H-pyran-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(C)(C)CC1=O
InChIInChI=1S/C16H18O4/c1-4-19-15(18)13-12(17)10-16(2,3)20-14(13)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3
InChIKeyRTRXMEMFEDYLOY-UHFFFAOYSA-N
XLogP2.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.73
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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Related Compounds

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5-acetyl-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one
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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-4-oxo-6-phenyl-3H-pyran-5-carboxylate?
The IUPAC name of ethyl 2,2-dimethyl-4-oxo-6-phenyl-3H-pyran-5-carboxylate (CID 12525627) is ethyl 2,2-dimethyl-4-oxo-6-phenyl-3H-pyran-5-carboxylate.
What is the SMILES notation for ethyl 2,2-dimethyl-4-oxo-6-phenyl-3H-pyran-5-carboxylate?
The canonical SMILES for ethyl 2,2-dimethyl-4-oxo-6-phenyl-3H-pyran-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)OC(C)(C)CC1=O.
What is the InChIKey of ethyl 2,2-dimethyl-4-oxo-6-phenyl-3H-pyran-5-carboxylate?
The InChIKey is RTRXMEMFEDYLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-4-19-15(18)13-12(17)10-16(2,3)20-14(13)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3.
What are the key properties of ethyl 2,2-dimethyl-4-oxo-6-phenyl-3H-pyran-5-carboxylate?
ethyl 2,2-dimethyl-4-oxo-6-phenyl-3H-pyran-5-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-4-oxo-6-phenyl-3H-pyran-5-carboxylate is sourced from PubChem (CID 12525627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).