2-ethyl-3-methyl-4-oxo-2H-chromene-3-carboxylic acid

C13H14O4 — CID 68674193

IUPAC2-ethyl-3-methyl-4-oxo-2H-chromene-3-carboxylic acid
SMILESCCC1Oc2ccccc2C(=O)C1(C)C(=O)O
InChIInChI=1S/C13H14O4/c1-3-10-13(2,12(15)16)11(14)8-6-4-5-7-9(8)17-10/h4-7,10H,3H2,1-2H3,(H,15,16)
InChIKeyMGAGFFDAVLIMCK-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.13
Rot. Bonds2

About 2-ethyl-3-methyl-4-oxo-2H-chromene-3-carboxylic acid

2-ethyl-3-methyl-4-oxo-2H-chromene-3-carboxylic acid (PubChem CID 68674193) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-ethyl-3-methyl-4-oxo-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-methyl-4-oxo-2H-chromene-3-carboxylic acid
PubChem CID68674193
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name2-ethyl-3-methyl-4-oxo-2H-chromene-3-carboxylic acid
SMILESCCC1Oc2ccccc2C(=O)C1(C)C(=O)O
InChIInChI=1S/C13H14O4/c1-3-10-13(2,12(15)16)11(14)8-6-4-5-7-9(8)17-10/h4-7,10H,3H2,1-2H3,(H,15,16)
InChIKeyMGAGFFDAVLIMCK-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one
CID 57163075
(2S,3R)-2-ethyl-3-methyl-2H-1-benzofuran-3-ol
CID 15741866
ethyl (2R,3R)-3-fluoro-4-oxo-2-(4-phenylphenyl)-2H-chromene-3-carboxylate
CID 25213191
3-oxo-N-phenyl-1-benzofuran-2-carboxamide
CID 14294430
3-benzoyl-2-methyl-2,3-dihydrochromen-4-one
CID 3420665
1-bromo-2-hydroxy-2-methyl-3-oxoindene-1-carboxylic acid
CID 609537
(1aS,7aR)-7a-phenyl-1aH-oxireno[2,3-b]chromen-7-one
CID 13430215
(2S)-3-ethyl-2-methyl-2H-1,3-benzoxazin-4-one
CID 125490718
(2S,3S)-2-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-2,3-dihydrochromen-4-one
CID 54751879
2-(2-methylpropyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one
CID 57103474
methyl 1-methoxy-1-methyl-8-oxo-2,2a-dihydrocyclobuta[b]chromene-8a-carboxylate
CID 102113273
3-(2-hydroxyacetyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 174476724

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methyl-4-oxo-2H-chromene-3-carboxylic acid?
The IUPAC name of 2-ethyl-3-methyl-4-oxo-2H-chromene-3-carboxylic acid (CID 68674193) is 2-ethyl-3-methyl-4-oxo-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-methyl-4-oxo-2H-chromene-3-carboxylic acid?
The canonical SMILES for 2-ethyl-3-methyl-4-oxo-2H-chromene-3-carboxylic acid is CCC1Oc2ccccc2C(=O)C1(C)C(=O)O.
What is the InChIKey of 2-ethyl-3-methyl-4-oxo-2H-chromene-3-carboxylic acid?
The InChIKey is MGAGFFDAVLIMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-10-13(2,12(15)16)11(14)8-6-4-5-7-9(8)17-10/h4-7,10H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-3-methyl-4-oxo-2H-chromene-3-carboxylic acid?
2-ethyl-3-methyl-4-oxo-2H-chromene-3-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methyl-4-oxo-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 68674193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).