ethyl 3-benzyl-5,5,6,6-tetramethyl-2,4-dioxooxane-3-carboxylate

C19H24O5 — CID 2910254

IUPACethyl 3-benzyl-5,5,6,6-tetramethyl-2,4-dioxooxane-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)C(=O)OC(C)(C)C(C)(C)C1=O
InChIInChI=1S/C19H24O5/c1-6-23-15(21)19(12-13-10-8-7-9-11-13)14(20)17(2,3)18(4,5)24-16(19)22/h7-11H,6,12H2,1-5H3
InChIKeyPLCXHBPPQGVIKL-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.71
Rot. Bonds4

About ethyl 3-benzyl-5,5,6,6-tetramethyl-2,4-dioxooxane-3-carboxylate

ethyl 3-benzyl-5,5,6,6-tetramethyl-2,4-dioxooxane-3-carboxylate (PubChem CID 2910254) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl 3-benzyl-5,5,6,6-tetramethyl-2,4-dioxooxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-5,5,6,6-tetramethyl-2,4-dioxooxane-3-carboxylate
PubChem CID2910254
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Nameethyl 3-benzyl-5,5,6,6-tetramethyl-2,4-dioxooxane-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)C(=O)OC(C)(C)C(C)(C)C1=O
InChIInChI=1S/C19H24O5/c1-6-23-15(21)19(12-13-10-8-7-9-11-13)14(20)17(2,3)18(4,5)24-16(19)22/h7-11H,6,12H2,1-5H3
InChIKeyPLCXHBPPQGVIKL-UHFFFAOYSA-N
XLogP2.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.71
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 3-benzyl-5,5,6,6-tetramethyl-2,4-dioxooxane-3-carboxylate?
The IUPAC name of ethyl 3-benzyl-5,5,6,6-tetramethyl-2,4-dioxooxane-3-carboxylate (CID 2910254) is ethyl 3-benzyl-5,5,6,6-tetramethyl-2,4-dioxooxane-3-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-5,5,6,6-tetramethyl-2,4-dioxooxane-3-carboxylate?
The canonical SMILES for ethyl 3-benzyl-5,5,6,6-tetramethyl-2,4-dioxooxane-3-carboxylate is CCOC(=O)C1(Cc2ccccc2)C(=O)OC(C)(C)C(C)(C)C1=O.
What is the InChIKey of ethyl 3-benzyl-5,5,6,6-tetramethyl-2,4-dioxooxane-3-carboxylate?
The InChIKey is PLCXHBPPQGVIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5/c1-6-23-15(21)19(12-13-10-8-7-9-11-13)14(20)17(2,3)18(4,5)24-16(19)22/h7-11H,6,12H2,1-5H3.
What are the key properties of ethyl 3-benzyl-5,5,6,6-tetramethyl-2,4-dioxooxane-3-carboxylate?
ethyl 3-benzyl-5,5,6,6-tetramethyl-2,4-dioxooxane-3-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-5,5,6,6-tetramethyl-2,4-dioxooxane-3-carboxylate is sourced from PubChem (CID 2910254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).