2-(3-methyl-4-oxochromen-6-yl)propanoic acid

C13H12O4 — CID 12769825

IUPAC2-(3-methyl-4-oxochromen-6-yl)propanoic acid
SMILESCc1coc2ccc(C(C)C(=O)O)cc2c1=O
InChIInChI=1S/C13H12O4/c1-7-6-17-11-4-3-9(8(2)13(15)16)5-10(11)12(7)14/h3-6,8H,1-2H3,(H,15,16)
InChIKeyGIRNYSQFFYKLAO-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.29
Rot. Bonds2

About 2-(3-methyl-4-oxochromen-6-yl)propanoic acid

2-(3-methyl-4-oxochromen-6-yl)propanoic acid (PubChem CID 12769825) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 2-(3-methyl-4-oxochromen-6-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-methyl-4-oxochromen-6-yl)propanoic acid
PubChem CID12769825
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name2-(3-methyl-4-oxochromen-6-yl)propanoic acid
SMILESCc1coc2ccc(C(C)C(=O)O)cc2c1=O
InChIInChI=1S/C13H12O4/c1-7-6-17-11-4-3-9(8(2)13(15)16)5-10(11)12(7)14/h3-6,8H,1-2H3,(H,15,16)
InChIKeyGIRNYSQFFYKLAO-UHFFFAOYSA-N
XLogP2.29
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-oxochromen-6-yl)propanoic acid?
The IUPAC name of 2-(3-methyl-4-oxochromen-6-yl)propanoic acid (CID 12769825) is 2-(3-methyl-4-oxochromen-6-yl)propanoic acid.
What is the SMILES notation for 2-(3-methyl-4-oxochromen-6-yl)propanoic acid?
The canonical SMILES for 2-(3-methyl-4-oxochromen-6-yl)propanoic acid is Cc1coc2ccc(C(C)C(=O)O)cc2c1=O.
What is the InChIKey of 2-(3-methyl-4-oxochromen-6-yl)propanoic acid?
The InChIKey is GIRNYSQFFYKLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-7-6-17-11-4-3-9(8(2)13(15)16)5-10(11)12(7)14/h3-6,8H,1-2H3,(H,15,16).
What are the key properties of 2-(3-methyl-4-oxochromen-6-yl)propanoic acid?
2-(3-methyl-4-oxochromen-6-yl)propanoic acid has a molecular weight of 232.23 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-oxochromen-6-yl)propanoic acid is sourced from PubChem (CID 12769825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).