2-(8-acetyl-6-methyl-2-oxochromen-7-yl)oxyacetic acid

C14H12O6 — CID 13298940

IUPAC2-(8-acetyl-6-methyl-2-oxochromen-7-yl)oxyacetic acid
SMILESCC(=O)c1c(OCC(=O)O)c(C)cc2ccc(=O)oc12
InChIInChI=1S/C14H12O6/c1-7-5-9-3-4-11(18)20-14(9)12(8(2)15)13(7)19-6-10(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyGIWSXKHFAXEOAA-UHFFFAOYSA-N
MW276.24 g/mol
LogP1.77
Rot. Bonds4

About 2-(8-acetyl-6-methyl-2-oxochromen-7-yl)oxyacetic acid

2-(8-acetyl-6-methyl-2-oxochromen-7-yl)oxyacetic acid (PubChem CID 13298940) has the molecular formula C14H12O6 and a molecular weight of 276.24 g/mol. Its IUPAC name is 2-(8-acetyl-6-methyl-2-oxochromen-7-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(8-acetyl-6-methyl-2-oxochromen-7-yl)oxyacetic acid
PubChem CID13298940
Molecular FormulaC14H12O6
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Name2-(8-acetyl-6-methyl-2-oxochromen-7-yl)oxyacetic acid
SMILESCC(=O)c1c(OCC(=O)O)c(C)cc2ccc(=O)oc12
InChIInChI=1S/C14H12O6/c1-7-5-9-3-4-11(18)20-14(9)12(8(2)15)13(7)19-6-10(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyGIWSXKHFAXEOAA-UHFFFAOYSA-N
XLogP1.77
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-acetyl-6-methyl-2-oxochromen-7-yl)oxyacetic acid?
The IUPAC name of 2-(8-acetyl-6-methyl-2-oxochromen-7-yl)oxyacetic acid (CID 13298940) is 2-(8-acetyl-6-methyl-2-oxochromen-7-yl)oxyacetic acid.
What is the SMILES notation for 2-(8-acetyl-6-methyl-2-oxochromen-7-yl)oxyacetic acid?
The canonical SMILES for 2-(8-acetyl-6-methyl-2-oxochromen-7-yl)oxyacetic acid is CC(=O)c1c(OCC(=O)O)c(C)cc2ccc(=O)oc12.
What is the InChIKey of 2-(8-acetyl-6-methyl-2-oxochromen-7-yl)oxyacetic acid?
The InChIKey is GIWSXKHFAXEOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6/c1-7-5-9-3-4-11(18)20-14(9)12(8(2)15)13(7)19-6-10(16)17/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-(8-acetyl-6-methyl-2-oxochromen-7-yl)oxyacetic acid?
2-(8-acetyl-6-methyl-2-oxochromen-7-yl)oxyacetic acid has a molecular weight of 276.24 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-acetyl-6-methyl-2-oxochromen-7-yl)oxyacetic acid is sourced from PubChem (CID 13298940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).