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

C13H12O4 — CID 16643139

IUPAC3-(6-methyl-4-oxochromen-3-yl)propanoic acid
SMILESCc1ccc2occ(CCC(=O)O)c(=O)c2c1
InChIInChI=1S/C13H12O4/c1-8-2-4-11-10(6-8)13(16)9(7-17-11)3-5-12(14)15/h2,4,6-7H,3,5H2,1H3,(H,14,15)
InChIKeyLNNFULLADKVYCR-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.12
Rot. Bonds3

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

3-(6-methyl-4-oxochromen-3-yl)propanoic acid (PubChem CID 16643139) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 3-(6-methyl-4-oxochromen-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-methyl-4-oxochromen-3-yl)propanoic acid
PubChem CID16643139
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name3-(6-methyl-4-oxochromen-3-yl)propanoic acid
SMILESCc1ccc2occ(CCC(=O)O)c(=O)c2c1
InChIInChI=1S/C13H12O4/c1-8-2-4-11-10(6-8)13(16)9(7-17-11)3-5-12(14)15/h2,4,6-7H,3,5H2,1H3,(H,14,15)
InChIKeyLNNFULLADKVYCR-UHFFFAOYSA-N
XLogP2.12
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[6-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-oxochromen-3-yl]propanoic acid
CID 102582346
N-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]butanamide
CID 42785941
6-methyl-4-oxochromene-3-carbonyl chloride
CID 139222977
2-[(6-methyl-4-oxochromen-3-yl)amino]-2-oxoacetic acid
CID 70577533
N-benzyl-2-methyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
CID 42785956
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]acetic acid
CID 108792937
N,N-diethyl-2-(5-methyl-1-benzofuran-3-yl)acetamide
CID 110488649
N'-[2-(5-methyl-1-benzofuran-3-yl)acetyl]-2-phenylacetohydrazide
CID 18872421
N-benzyl-4-fluoro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
CID 4044638
N-benzyl-2-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
CID 4044640
N-benzyl-4-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
CID 4044642

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-4-oxochromen-3-yl)propanoic acid?
The IUPAC name of 3-(6-methyl-4-oxochromen-3-yl)propanoic acid (CID 16643139) is 3-(6-methyl-4-oxochromen-3-yl)propanoic acid.
What is the SMILES notation for 3-(6-methyl-4-oxochromen-3-yl)propanoic acid?
The canonical SMILES for 3-(6-methyl-4-oxochromen-3-yl)propanoic acid is Cc1ccc2occ(CCC(=O)O)c(=O)c2c1.
What is the InChIKey of 3-(6-methyl-4-oxochromen-3-yl)propanoic acid?
The InChIKey is LNNFULLADKVYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-8-2-4-11-10(6-8)13(16)9(7-17-11)3-5-12(14)15/h2,4,6-7H,3,5H2,1H3,(H,14,15).
What are the key properties of 3-(6-methyl-4-oxochromen-3-yl)propanoic acid?
3-(6-methyl-4-oxochromen-3-yl)propanoic acid has a molecular weight of 232.23 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-4-oxochromen-3-yl)propanoic acid is sourced from PubChem (CID 16643139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).