ethyl 5,5-dimethyl-4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-2-oxooxolane-3-carboxylate

C19H24O5 — CID 5028321

IUPACethyl 5,5-dimethyl-4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C19H24O5/c1-6-23-17(21)14-15(19(4,5)24-18(14)22)12(3)16(20)13-9-7-11(2)8-10-13/h7-10,12,14-15H,6H2,1-5H3
InChIKeyIMYUKMSLJMOROH-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.94
Rot. Bonds5

About ethyl 5,5-dimethyl-4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-2-oxooxolane-3-carboxylate

ethyl 5,5-dimethyl-4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-2-oxooxolane-3-carboxylate (PubChem CID 5028321) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-2-oxooxolane-3-carboxylate
PubChem CID5028321
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Nameethyl 5,5-dimethyl-4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C19H24O5/c1-6-23-17(21)14-15(19(4,5)24-18(14)22)12(3)16(20)13-9-7-11(2)8-10-13/h7-10,12,14-15H,6H2,1-5H3
InChIKeyIMYUKMSLJMOROH-UHFFFAOYSA-N
XLogP2.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.94
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 ethyl 5,5-dimethyl-4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl 5,5-dimethyl-4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-2-oxooxolane-3-carboxylate (CID 5028321) is ethyl 5,5-dimethyl-4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl 5,5-dimethyl-4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl 5,5-dimethyl-4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-2-oxooxolane-3-carboxylate is CCOC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 5,5-dimethyl-4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-2-oxooxolane-3-carboxylate?
The InChIKey is IMYUKMSLJMOROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5/c1-6-23-17(21)14-15(19(4,5)24-18(14)22)12(3)16(20)13-9-7-11(2)8-10-13/h7-10,12,14-15H,6H2,1-5H3.
What are the key properties of ethyl 5,5-dimethyl-4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-2-oxooxolane-3-carboxylate?
ethyl 5,5-dimethyl-4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-2-oxooxolane-3-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dimethyl-4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 5028321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).