2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid

C14H14O5 — CID 163993738

IUPAC2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid
SMILESCOc1ccc2c(c1)CCC(C(C=O)C(=O)O)C2=O
InChIInChI=1S/C14H14O5/c1-19-9-3-5-10-8(6-9)2-4-11(13(10)16)12(7-15)14(17)18/h3,5-7,11-12H,2,4H2,1H3,(H,17,18)
InChIKeyUCWGWFNIFVVSMA-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.34
Rot. Bonds4

About 2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid

2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid (PubChem CID 163993738) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid
PubChem CID163993738
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid
SMILESCOc1ccc2c(c1)CCC(C(C=O)C(=O)O)C2=O
InChIInChI=1S/C14H14O5/c1-19-9-3-5-10-8(6-9)2-4-11(13(10)16)12(7-15)14(17)18/h3,5-7,11-12H,2,4H2,1H3,(H,17,18)
InChIKeyUCWGWFNIFVVSMA-UHFFFAOYSA-N
XLogP1.34
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.34
H-Bond Donors ≤ 51
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-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid?
The IUPAC name of 2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid (CID 163993738) is 2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid.
What is the SMILES notation for 2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid?
The canonical SMILES for 2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid is COc1ccc2c(c1)CCC(C(C=O)C(=O)O)C2=O.
What is the InChIKey of 2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid?
The InChIKey is UCWGWFNIFVVSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-19-9-3-5-10-8(6-9)2-4-11(13(10)16)12(7-15)14(17)18/h3,5-7,11-12H,2,4H2,1H3,(H,17,18).
What are the key properties of 2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid?
2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid is sourced from PubChem (CID 163993738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).