4-oxo-4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)butanoic acid

C14H14O4 — CID 164672569

IUPAC4-oxo-4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)butanoic acid
SMILESO=C(O)CCC(=O)C1CCc2ccccc2C1=O
InChIInChI=1S/C14H14O4/c15-12(7-8-13(16)17)11-6-5-9-3-1-2-4-10(9)14(11)18/h1-4,11H,5-8H2,(H,16,17)
InChIKeyOKSGFYLEZFTPIJ-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.87
Rot. Bonds4

About 4-oxo-4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)butanoic acid

4-oxo-4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)butanoic acid (PubChem CID 164672569) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 4-oxo-4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)butanoic acid
PubChem CID164672569
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name4-oxo-4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)butanoic acid
SMILESO=C(O)CCC(=O)C1CCc2ccccc2C1=O
InChIInChI=1S/C14H14O4/c15-12(7-8-13(16)17)11-6-5-9-3-1-2-4-10(9)14(11)18/h1-4,11H,5-8H2,(H,16,17)
InChIKeyOKSGFYLEZFTPIJ-UHFFFAOYSA-N
XLogP1.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)butanoic acid?
The IUPAC name of 4-oxo-4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)butanoic acid (CID 164672569) is 4-oxo-4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)butanoic acid.
What is the SMILES notation for 4-oxo-4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)butanoic acid?
The canonical SMILES for 4-oxo-4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)butanoic acid is O=C(O)CCC(=O)C1CCc2ccccc2C1=O.
What is the InChIKey of 4-oxo-4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)butanoic acid?
The InChIKey is OKSGFYLEZFTPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c15-12(7-8-13(16)17)11-6-5-9-3-1-2-4-10(9)14(11)18/h1-4,11H,5-8H2,(H,16,17).
What are the key properties of 4-oxo-4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)butanoic acid?
4-oxo-4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)butanoic acid has a molecular weight of 246.26 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)butanoic acid is sourced from PubChem (CID 164672569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).