3-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-3-oxopropanoic acid

C13H14O4 — CID 116918231

IUPAC3-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)c1ccc2c(c1)CCCO2
InChIInChI=1S/C13H14O4/c1-8(13(15)16)12(14)10-4-5-11-9(7-10)3-2-6-17-11/h4-5,7-8H,2-3,6H2,1H3,(H,15,16)
InChIKeyFLDRAKMGLNWPON-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.91
Rot. Bonds3

About 3-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-3-oxopropanoic acid

3-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-3-oxopropanoic acid (PubChem CID 116918231) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-3-oxopropanoic acid
PubChem CID116918231
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name3-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)c1ccc2c(c1)CCCO2
InChIInChI=1S/C13H14O4/c1-8(13(15)16)12(14)10-4-5-11-9(7-10)3-2-6-17-11/h4-5,7-8H,2-3,6H2,1H3,(H,15,16)
InChIKeyFLDRAKMGLNWPON-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
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

4-(3,4-dihydro-2H-chromen-6-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 103500042
2,2-dichloro-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 116827170
3-amino-1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxypropan-1-one
CID 116826629
3-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 116918114
1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-2-methylpropan-1-one
CID 116920405
2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoic acid
CID 116920551
N,N-diethyl-3,4-dihydro-2H-chromene-6-carboxamide
CID 110693371
2-amino-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 10352535
2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide
CID 118096760
1-(3,4-dihydro-2H-chromen-6-yl)pentan-1-one
CID 61027347
3,4-dihydro-2H-chromen-6-yl-(3-methylphenyl)methanone
CID 54908650
2-[3-(3,4-dihydro-2H-chromen-6-yl)oxetan-3-yl]propanoic acid
CID 116872070

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-3-oxopropanoic acid (CID 116918231) is 3-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)c1ccc2c(c1)CCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-3-oxopropanoic acid?
The InChIKey is FLDRAKMGLNWPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-8(13(15)16)12(14)10-4-5-11-9(7-10)3-2-6-17-11/h4-5,7-8H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 3-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-3-oxopropanoic acid?
3-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-3-oxopropanoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 116918231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).