3-oxo-2-(9H-xanthen-2-yl)propanoic acid

C16H12O4 — CID 175747538

IUPAC3-oxo-2-(9H-xanthen-2-yl)propanoic acid
SMILESO=CC(C(=O)O)c1ccc2c(c1)Cc1ccccc1O2
InChIInChI=1S/C16H12O4/c17-9-13(16(18)19)10-5-6-15-12(7-10)8-11-3-1-2-4-14(11)20-15/h1-7,9,13H,8H2,(H,18,19)
InChIKeyRUCOOOCWAYOAAU-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.75
Rot. Bonds3

About 3-oxo-2-(9H-xanthen-2-yl)propanoic acid

3-oxo-2-(9H-xanthen-2-yl)propanoic acid (PubChem CID 175747538) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-oxo-2-(9H-xanthen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-oxo-2-(9H-xanthen-2-yl)propanoic acid
PubChem CID175747538
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name3-oxo-2-(9H-xanthen-2-yl)propanoic acid
SMILESO=CC(C(=O)O)c1ccc2c(c1)Cc1ccccc1O2
InChIInChI=1S/C16H12O4/c17-9-13(16(18)19)10-5-6-15-12(7-10)8-11-3-1-2-4-14(11)20-15/h1-7,9,13H,8H2,(H,18,19)
InChIKeyRUCOOOCWAYOAAU-UHFFFAOYSA-N
XLogP2.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-oxo-2-(9H-xanthen-2-yl)propanoic acid?
The IUPAC name of 3-oxo-2-(9H-xanthen-2-yl)propanoic acid (CID 175747538) is 3-oxo-2-(9H-xanthen-2-yl)propanoic acid.
What is the SMILES notation for 3-oxo-2-(9H-xanthen-2-yl)propanoic acid?
The canonical SMILES for 3-oxo-2-(9H-xanthen-2-yl)propanoic acid is O=CC(C(=O)O)c1ccc2c(c1)Cc1ccccc1O2.
What is the InChIKey of 3-oxo-2-(9H-xanthen-2-yl)propanoic acid?
The InChIKey is RUCOOOCWAYOAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4/c17-9-13(16(18)19)10-5-6-15-12(7-10)8-11-3-1-2-4-14(11)20-15/h1-7,9,13H,8H2,(H,18,19).
What are the key properties of 3-oxo-2-(9H-xanthen-2-yl)propanoic acid?
3-oxo-2-(9H-xanthen-2-yl)propanoic acid has a molecular weight of 268.27 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(9H-xanthen-2-yl)propanoic acid is sourced from PubChem (CID 175747538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).