methyl 6-methyl-2-oxo-6-(2-phenylethyl)oxane-3-carboxylate

C16H20O4 — CID 10869542

IUPACmethyl 6-methyl-2-oxo-6-(2-phenylethyl)oxane-3-carboxylate
SMILESCOC(=O)C1CCC(C)(CCc2ccccc2)OC1=O
InChIInChI=1S/C16H20O4/c1-16(10-8-12-6-4-3-5-7-12)11-9-13(14(17)19-2)15(18)20-16/h3-7,13H,8-11H2,1-2H3
InChIKeyUNANPGKTTTYFFC-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.50
Rot. Bonds4

About methyl 6-methyl-2-oxo-6-(2-phenylethyl)oxane-3-carboxylate

methyl 6-methyl-2-oxo-6-(2-phenylethyl)oxane-3-carboxylate (PubChem CID 10869542) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl 6-methyl-2-oxo-6-(2-phenylethyl)oxane-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-oxo-6-(2-phenylethyl)oxane-3-carboxylate
PubChem CID10869542
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl 6-methyl-2-oxo-6-(2-phenylethyl)oxane-3-carboxylate
SMILESCOC(=O)C1CCC(C)(CCc2ccccc2)OC1=O
InChIInChI=1S/C16H20O4/c1-16(10-8-12-6-4-3-5-7-12)11-9-13(14(17)19-2)15(18)20-16/h3-7,13H,8-11H2,1-2H3
InChIKeyUNANPGKTTTYFFC-UHFFFAOYSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 6-methyl-2-oxo-6-(2-phenylethyl)oxane-3-carboxylate?
The IUPAC name of methyl 6-methyl-2-oxo-6-(2-phenylethyl)oxane-3-carboxylate (CID 10869542) is methyl 6-methyl-2-oxo-6-(2-phenylethyl)oxane-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-oxo-6-(2-phenylethyl)oxane-3-carboxylate?
The canonical SMILES for methyl 6-methyl-2-oxo-6-(2-phenylethyl)oxane-3-carboxylate is COC(=O)C1CCC(C)(CCc2ccccc2)OC1=O.
What is the InChIKey of methyl 6-methyl-2-oxo-6-(2-phenylethyl)oxane-3-carboxylate?
The InChIKey is UNANPGKTTTYFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-16(10-8-12-6-4-3-5-7-12)11-9-13(14(17)19-2)15(18)20-16/h3-7,13H,8-11H2,1-2H3.
What are the key properties of methyl 6-methyl-2-oxo-6-(2-phenylethyl)oxane-3-carboxylate?
methyl 6-methyl-2-oxo-6-(2-phenylethyl)oxane-3-carboxylate has a molecular weight of 276.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-oxo-6-(2-phenylethyl)oxane-3-carboxylate is sourced from PubChem (CID 10869542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).