2-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-oxoacetic acid

C13H14O4 — CID 20531243

IUPAC2-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-oxoacetic acid
SMILESCCC1CCc2cc(C(=O)C(=O)O)ccc2O1
InChIInChI=1S/C13H14O4/c1-2-10-5-3-8-7-9(12(14)13(15)16)4-6-11(8)17-10/h4,6-7,10H,2-3,5H2,1H3,(H,15,16)
InChIKeyWPCJPNDHQWZOMF-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.06
Rot. Bonds3

About 2-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-oxoacetic acid

2-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-oxoacetic acid (PubChem CID 20531243) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-oxoacetic acid
PubChem CID20531243
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name2-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-oxoacetic acid
SMILESCCC1CCc2cc(C(=O)C(=O)O)ccc2O1
InChIInChI=1S/C13H14O4/c1-2-10-5-3-8-7-9(12(14)13(15)16)4-6-11(8)17-10/h4,6-7,10H,2-3,5H2,1H3,(H,15,16)
InChIKeyWPCJPNDHQWZOMF-UHFFFAOYSA-N
XLogP2.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-oxoacetic acid?
The IUPAC name of 2-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-oxoacetic acid (CID 20531243) is 2-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-oxoacetic acid is CCC1CCc2cc(C(=O)C(=O)O)ccc2O1.
What is the InChIKey of 2-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-oxoacetic acid?
The InChIKey is WPCJPNDHQWZOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-2-10-5-3-8-7-9(12(14)13(15)16)4-6-11(8)17-10/h4,6-7,10H,2-3,5H2,1H3,(H,15,16).
What are the key properties of 2-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-oxoacetic acid?
2-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-oxoacetic acid has a molecular weight of 234.25 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-oxoacetic acid is sourced from PubChem (CID 20531243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).