ethyl 2-acetyloxy-2-(2-methoxynaphthalen-1-yl)-3-oxobutanoate

C19H20O6 — CID 14113546

IUPACethyl 2-acetyloxy-2-(2-methoxynaphthalen-1-yl)-3-oxobutanoate
SMILESCCOC(=O)C(OC(C)=O)(C(C)=O)c1c(OC)ccc2ccccc12
InChIInChI=1S/C19H20O6/c1-5-24-18(22)19(12(2)20,25-13(3)21)17-15-9-7-6-8-14(15)10-11-16(17)23-4/h6-11H,5H2,1-4H3
InChIKeyQBYGBJKKBSGHBM-UHFFFAOYSA-N
MW344.36 g/mol
LogP2.76
Rot. Bonds6

About ethyl 2-acetyloxy-2-(2-methoxynaphthalen-1-yl)-3-oxobutanoate

ethyl 2-acetyloxy-2-(2-methoxynaphthalen-1-yl)-3-oxobutanoate (PubChem CID 14113546) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is ethyl 2-acetyloxy-2-(2-methoxynaphthalen-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-acetyloxy-2-(2-methoxynaphthalen-1-yl)-3-oxobutanoate
PubChem CID14113546
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Nameethyl 2-acetyloxy-2-(2-methoxynaphthalen-1-yl)-3-oxobutanoate
SMILESCCOC(=O)C(OC(C)=O)(C(C)=O)c1c(OC)ccc2ccccc12
InChIInChI=1S/C19H20O6/c1-5-24-18(22)19(12(2)20,25-13(3)21)17-15-9-7-6-8-14(15)10-11-16(17)23-4/h6-11H,5H2,1-4H3
InChIKeyQBYGBJKKBSGHBM-UHFFFAOYSA-N
XLogP2.76
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-acetyloxy-2-(2-methoxynaphthalen-1-yl)-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyloxy-2-(2-methoxynaphthalen-1-yl)-3-oxobutanoate?
The IUPAC name of ethyl 2-acetyloxy-2-(2-methoxynaphthalen-1-yl)-3-oxobutanoate (CID 14113546) is ethyl 2-acetyloxy-2-(2-methoxynaphthalen-1-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-acetyloxy-2-(2-methoxynaphthalen-1-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-acetyloxy-2-(2-methoxynaphthalen-1-yl)-3-oxobutanoate is CCOC(=O)C(OC(C)=O)(C(C)=O)c1c(OC)ccc2ccccc12.
What is the InChIKey of ethyl 2-acetyloxy-2-(2-methoxynaphthalen-1-yl)-3-oxobutanoate?
The InChIKey is QBYGBJKKBSGHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6/c1-5-24-18(22)19(12(2)20,25-13(3)21)17-15-9-7-6-8-14(15)10-11-16(17)23-4/h6-11H,5H2,1-4H3.
What are the key properties of ethyl 2-acetyloxy-2-(2-methoxynaphthalen-1-yl)-3-oxobutanoate?
ethyl 2-acetyloxy-2-(2-methoxynaphthalen-1-yl)-3-oxobutanoate has a molecular weight of 344.36 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyloxy-2-(2-methoxynaphthalen-1-yl)-3-oxobutanoate is sourced from PubChem (CID 14113546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).