ethyl 2-naphthalen-1-yl-2-oxoacetate

C14H12O3 — CID 2736455

IUPACethyl 2-naphthalen-1-yl-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc2ccccc12
InChIInChI=1S/C14H12O3/c1-2-17-14(16)13(15)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3
InChIKeyYACNOKOTOHNDBU-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.59
Rot. Bonds3

About ethyl 2-naphthalen-1-yl-2-oxoacetate

ethyl 2-naphthalen-1-yl-2-oxoacetate (PubChem CID 2736455) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is ethyl 2-naphthalen-1-yl-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-naphthalen-1-yl-2-oxoacetate
PubChem CID2736455
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Nameethyl 2-naphthalen-1-yl-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc2ccccc12
InChIInChI=1S/C14H12O3/c1-2-17-14(16)13(15)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3
InChIKeyYACNOKOTOHNDBU-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': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-naphthalen-1-yl-2-oxoacetate?
The IUPAC name of ethyl 2-naphthalen-1-yl-2-oxoacetate (CID 2736455) is ethyl 2-naphthalen-1-yl-2-oxoacetate.
What is the SMILES notation for ethyl 2-naphthalen-1-yl-2-oxoacetate?
The canonical SMILES for ethyl 2-naphthalen-1-yl-2-oxoacetate is CCOC(=O)C(=O)c1cccc2ccccc12.
What is the InChIKey of ethyl 2-naphthalen-1-yl-2-oxoacetate?
The InChIKey is YACNOKOTOHNDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3/c1-2-17-14(16)13(15)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3.
What are the key properties of ethyl 2-naphthalen-1-yl-2-oxoacetate?
ethyl 2-naphthalen-1-yl-2-oxoacetate 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 ethyl 2-naphthalen-1-yl-2-oxoacetate is sourced from PubChem (CID 2736455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).