2-(3,6-dimethyl-4-oxo-2H-chromen-3-yl)acetic acid

C13H14O4 — CID 119026771

IUPAC2-(3,6-dimethyl-4-oxo-2H-chromen-3-yl)acetic acid
SMILESCc1ccc2c(c1)C(=O)C(C)(CC(=O)O)CO2
InChIInChI=1S/C13H14O4/c1-8-3-4-10-9(5-8)12(16)13(2,7-17-10)6-11(14)15/h3-5H,6-7H2,1-2H3,(H,14,15)
InChIKeyVYIWCPXEMXPFLI-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.05
Rot. Bonds2

About 2-(3,6-dimethyl-4-oxo-2H-chromen-3-yl)acetic acid

2-(3,6-dimethyl-4-oxo-2H-chromen-3-yl)acetic acid (PubChem CID 119026771) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-(3,6-dimethyl-4-oxo-2H-chromen-3-yl)acetic acid.

Molecular Properties

Compound Name2-(3,6-dimethyl-4-oxo-2H-chromen-3-yl)acetic acid
PubChem CID119026771
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name2-(3,6-dimethyl-4-oxo-2H-chromen-3-yl)acetic acid
SMILESCc1ccc2c(c1)C(=O)C(C)(CC(=O)O)CO2
InChIInChI=1S/C13H14O4/c1-8-3-4-10-9(5-8)12(16)13(2,7-17-10)6-11(14)15/h3-5H,6-7H2,1-2H3,(H,14,15)
InChIKeyVYIWCPXEMXPFLI-UHFFFAOYSA-N
XLogP2.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dimethyl-4-oxo-2H-chromen-3-yl)acetic acid?
The IUPAC name of 2-(3,6-dimethyl-4-oxo-2H-chromen-3-yl)acetic acid (CID 119026771) is 2-(3,6-dimethyl-4-oxo-2H-chromen-3-yl)acetic acid.
What is the SMILES notation for 2-(3,6-dimethyl-4-oxo-2H-chromen-3-yl)acetic acid?
The canonical SMILES for 2-(3,6-dimethyl-4-oxo-2H-chromen-3-yl)acetic acid is Cc1ccc2c(c1)C(=O)C(C)(CC(=O)O)CO2.
What is the InChIKey of 2-(3,6-dimethyl-4-oxo-2H-chromen-3-yl)acetic acid?
The InChIKey is VYIWCPXEMXPFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-8-3-4-10-9(5-8)12(16)13(2,7-17-10)6-11(14)15/h3-5H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 2-(3,6-dimethyl-4-oxo-2H-chromen-3-yl)acetic acid?
2-(3,6-dimethyl-4-oxo-2H-chromen-3-yl)acetic acid has a molecular weight of 234.25 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dimethyl-4-oxo-2H-chromen-3-yl)acetic acid is sourced from PubChem (CID 119026771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).