3-(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)propanoic acid

C15H18O4 — CID 82019264

IUPAC3-(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)propanoic acid
SMILESCc1cc(C)c2c(c1)OC(C)(CCC(=O)O)CC2=O
InChIInChI=1S/C15H18O4/c1-9-6-10(2)14-11(16)8-15(3,5-4-13(17)18)19-12(14)7-9/h6-7H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyBCNIWRNNQWNJGF-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.89
Rot. Bonds3

About 3-(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)propanoic acid

3-(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)propanoic acid (PubChem CID 82019264) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)propanoic acid
PubChem CID82019264
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name3-(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)propanoic acid
SMILESCc1cc(C)c2c(c1)OC(C)(CCC(=O)O)CC2=O
InChIInChI=1S/C15H18O4/c1-9-6-10(2)14-11(16)8-15(3,5-4-13(17)18)19-12(14)7-9/h6-7H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyBCNIWRNNQWNJGF-UHFFFAOYSA-N
XLogP2.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)propanoic acid?
The IUPAC name of 3-(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)propanoic acid (CID 82019264) is 3-(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)propanoic acid.
What is the SMILES notation for 3-(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)propanoic acid?
The canonical SMILES for 3-(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)propanoic acid is Cc1cc(C)c2c(c1)OC(C)(CCC(=O)O)CC2=O.
What is the InChIKey of 3-(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)propanoic acid?
The InChIKey is BCNIWRNNQWNJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-9-6-10(2)14-11(16)8-15(3,5-4-13(17)18)19-12(14)7-9/h6-7H,4-5,8H2,1-3H3,(H,17,18).
What are the key properties of 3-(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)propanoic acid?
3-(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)propanoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)propanoic acid is sourced from PubChem (CID 82019264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).