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

C14H16O4 — CID 116918114

IUPAC3-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)c1ccc2c(c1)CCCO2
InChIInChI=1S/C14H16O4/c1-14(2,13(16)17)12(15)10-5-6-11-9(8-10)4-3-7-18-11/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyGKIPZHQDAGTNPK-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.31
Rot. Bonds3

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

3-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 116918114) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-3-oxopropanoic acid
PubChem CID116918114
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name3-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)c1ccc2c(c1)CCCO2
InChIInChI=1S/C14H16O4/c1-14(2,13(16)17)12(15)10-5-6-11-9(8-10)4-3-7-18-11/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyGKIPZHQDAGTNPK-UHFFFAOYSA-N
XLogP2.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.31
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

1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-2-methylpropan-1-one
CID 116920405
1-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19879385
1-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropan-1-one
CID 43160515
4-(3,4-dihydro-2H-chromen-6-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 103500042
1-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxy-2-methylpropan-1-one
CID 103446306
3-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-3-oxopropanoic acid
CID 116918231
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
N,N-diethyl-3,4-dihydro-2H-chromene-6-carboxamide
CID 110693371
1-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-2-piperidin-1-ylpropan-1-one
CID 104542313
2-amino-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 10352535
2,2-dichloro-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 116827170
2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide
CID 118096760

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-3-oxopropanoic acid (CID 116918114) is 3-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)c1ccc2c(c1)CCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is GKIPZHQDAGTNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-14(2,13(16)17)12(15)10-5-6-11-9(8-10)4-3-7-18-11/h5-6,8H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 3-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-3-oxopropanoic acid?
3-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.31, 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)-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 116918114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).