2-oxoethyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate

C13H12O4 — CID 18926661

IUPAC2-oxoethyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
SMILESO=CCOC(=O)C1CCc2ccccc2C1=O
InChIInChI=1S/C13H12O4/c14-7-8-17-13(16)11-6-5-9-3-1-2-4-10(9)12(11)15/h1-4,7,11H,5-6,8H2
InChIKeyNHBUDJGPASNGJW-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.17
Rot. Bonds3

About 2-oxoethyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate

2-oxoethyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate (PubChem CID 18926661) has the molecular formula C13H12O4 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-oxoethyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate.

Molecular Properties

Compound Name2-oxoethyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
PubChem CID18926661
Molecular FormulaC13H12O4
Molecular Weight232.24 g/mol
Exact Mass232.07
IUPAC Name2-oxoethyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
SMILESO=CCOC(=O)C1CCc2ccccc2C1=O
InChIInChI=1S/C13H12O4/c14-7-8-17-13(16)11-6-5-9-3-1-2-4-10(9)12(11)15/h1-4,7,11H,5-6,8H2
InChIKeyNHBUDJGPASNGJW-UHFFFAOYSA-N
XLogP1.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxoethyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate?
The IUPAC name of 2-oxoethyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate (CID 18926661) is 2-oxoethyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate.
What is the SMILES notation for 2-oxoethyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate?
The canonical SMILES for 2-oxoethyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate is O=CCOC(=O)C1CCc2ccccc2C1=O.
What is the InChIKey of 2-oxoethyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate?
The InChIKey is NHBUDJGPASNGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c14-7-8-17-13(16)11-6-5-9-3-1-2-4-10(9)12(11)15/h1-4,7,11H,5-6,8H2.
What are the key properties of 2-oxoethyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate?
2-oxoethyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate has a molecular weight of 232.24 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoethyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate is sourced from PubChem (CID 18926661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).