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

C17H14O5 — CID 45357103

IUPAC3-methoxy-3-oxo-2-(9H-xanthen-9-yl)propanoic acid
SMILESCOC(=O)C(C(=O)O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C17H14O5/c1-21-17(20)15(16(18)19)14-10-6-2-4-8-12(10)22-13-9-5-3-7-11(13)14/h2-9,14-15H,1H3,(H,18,19)
InChIKeyZBNKOBXVTXFQBT-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.80
Rot. Bonds3

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

3-methoxy-3-oxo-2-(9H-xanthen-9-yl)propanoic acid (PubChem CID 45357103) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is 3-methoxy-3-oxo-2-(9H-xanthen-9-yl)propanoic acid.

Molecular Properties

Compound Name3-methoxy-3-oxo-2-(9H-xanthen-9-yl)propanoic acid
PubChem CID45357103
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name3-methoxy-3-oxo-2-(9H-xanthen-9-yl)propanoic acid
SMILESCOC(=O)C(C(=O)O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C17H14O5/c1-21-17(20)15(16(18)19)14-10-6-2-4-8-12(10)22-13-9-5-3-7-11(13)14/h2-9,14-15H,1H3,(H,18,19)
InChIKeyZBNKOBXVTXFQBT-UHFFFAOYSA-N
XLogP2.80
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-methoxy-3-oxo-2-(9H-xanthen-9-yl)propanoic acid?
The IUPAC name of 3-methoxy-3-oxo-2-(9H-xanthen-9-yl)propanoic acid (CID 45357103) is 3-methoxy-3-oxo-2-(9H-xanthen-9-yl)propanoic acid.
What is the SMILES notation for 3-methoxy-3-oxo-2-(9H-xanthen-9-yl)propanoic acid?
The canonical SMILES for 3-methoxy-3-oxo-2-(9H-xanthen-9-yl)propanoic acid is COC(=O)C(C(=O)O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of 3-methoxy-3-oxo-2-(9H-xanthen-9-yl)propanoic acid?
The InChIKey is ZBNKOBXVTXFQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-21-17(20)15(16(18)19)14-10-6-2-4-8-12(10)22-13-9-5-3-7-11(13)14/h2-9,14-15H,1H3,(H,18,19).
What are the key properties of 3-methoxy-3-oxo-2-(9H-xanthen-9-yl)propanoic acid?
3-methoxy-3-oxo-2-(9H-xanthen-9-yl)propanoic acid has a molecular weight of 298.29 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-oxo-2-(9H-xanthen-9-yl)propanoic acid is sourced from PubChem (CID 45357103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).