ethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylbutan-2-yl)oxolane-3-carboxylate

C19H24O5 — CID 2963051

IUPACethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylbutan-2-yl)oxolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)OC(C)(C)C1C(CC)C(=O)c1ccccc1
InChIInChI=1S/C19H24O5/c1-5-13(16(20)12-10-8-7-9-11-12)15-14(17(21)23-6-2)18(22)24-19(15,3)4/h7-11,13-15H,5-6H2,1-4H3
InChIKeyAVVVNWKITWUWBF-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.03
Rot. Bonds6

About ethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylbutan-2-yl)oxolane-3-carboxylate

ethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylbutan-2-yl)oxolane-3-carboxylate (PubChem CID 2963051) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylbutan-2-yl)oxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylbutan-2-yl)oxolane-3-carboxylate
PubChem CID2963051
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Nameethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylbutan-2-yl)oxolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)OC(C)(C)C1C(CC)C(=O)c1ccccc1
InChIInChI=1S/C19H24O5/c1-5-13(16(20)12-10-8-7-9-11-12)15-14(17(21)23-6-2)18(22)24-19(15,3)4/h7-11,13-15H,5-6H2,1-4H3
InChIKeyAVVVNWKITWUWBF-UHFFFAOYSA-N
XLogP3.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.03
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-2-oxo-4-(1-oxo-1-phenylbutan-2-yl)oxolane-3-carboxylate?
The IUPAC name of ethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylbutan-2-yl)oxolane-3-carboxylate (CID 2963051) is ethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylbutan-2-yl)oxolane-3-carboxylate.
What is the SMILES notation for ethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylbutan-2-yl)oxolane-3-carboxylate?
The canonical SMILES for ethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylbutan-2-yl)oxolane-3-carboxylate is CCOC(=O)C1C(=O)OC(C)(C)C1C(CC)C(=O)c1ccccc1.
What is the InChIKey of ethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylbutan-2-yl)oxolane-3-carboxylate?
The InChIKey is AVVVNWKITWUWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5/c1-5-13(16(20)12-10-8-7-9-11-12)15-14(17(21)23-6-2)18(22)24-19(15,3)4/h7-11,13-15H,5-6H2,1-4H3.
What are the key properties of ethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylbutan-2-yl)oxolane-3-carboxylate?
ethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylbutan-2-yl)oxolane-3-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylbutan-2-yl)oxolane-3-carboxylate is sourced from PubChem (CID 2963051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).