methyl 3-naphthalen-1-yl-3-oxopropanoate

C14H12O3 — CID 2760159

IUPACmethyl 3-naphthalen-1-yl-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cccc2ccccc12
InChIInChI=1S/C14H12O3/c1-17-14(16)9-13(15)12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,9H2,1H3
InChIKeyXCZRXPQKBYZZEY-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.59
Rot. Bonds3

About methyl 3-naphthalen-1-yl-3-oxopropanoate

methyl 3-naphthalen-1-yl-3-oxopropanoate (PubChem CID 2760159) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is methyl 3-naphthalen-1-yl-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-naphthalen-1-yl-3-oxopropanoate
PubChem CID2760159
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Namemethyl 3-naphthalen-1-yl-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cccc2ccccc12
InChIInChI=1S/C14H12O3/c1-17-14(16)9-13(15)12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,9H2,1H3
InChIKeyXCZRXPQKBYZZEY-UHFFFAOYSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-naphthalen-1-yl-3-oxopropanoate 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 methyl 3-naphthalen-1-yl-3-oxopropanoate?
The IUPAC name of methyl 3-naphthalen-1-yl-3-oxopropanoate (CID 2760159) is methyl 3-naphthalen-1-yl-3-oxopropanoate.
What is the SMILES notation for methyl 3-naphthalen-1-yl-3-oxopropanoate?
The canonical SMILES for methyl 3-naphthalen-1-yl-3-oxopropanoate is COC(=O)CC(=O)c1cccc2ccccc12.
What is the InChIKey of methyl 3-naphthalen-1-yl-3-oxopropanoate?
The InChIKey is XCZRXPQKBYZZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3/c1-17-14(16)9-13(15)12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,9H2,1H3.
What are the key properties of methyl 3-naphthalen-1-yl-3-oxopropanoate?
methyl 3-naphthalen-1-yl-3-oxopropanoate has a molecular weight of 228.25 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-naphthalen-1-yl-3-oxopropanoate is sourced from PubChem (CID 2760159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).