4-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-oxobutanoic acid

C14H16O3 — CID 20509536

IUPAC4-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)c1ccc2c(c1)CCC2)C(=O)O
InChIInChI=1S/C14H16O3/c1-9(14(16)17)7-13(15)12-6-5-10-3-2-4-11(10)8-12/h5-6,8-9H,2-4,7H2,1H3,(H,16,17)
InChIKeyKNJPDYFUBAOSPY-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.47
Rot. Bonds4

About 4-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-oxobutanoic acid

4-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-oxobutanoic acid (PubChem CID 20509536) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-oxobutanoic acid
PubChem CID20509536
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name4-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)c1ccc2c(c1)CCC2)C(=O)O
InChIInChI=1S/C14H16O3/c1-9(14(16)17)7-13(15)12-6-5-10-3-2-4-11(10)8-12/h5-6,8-9H,2-4,7H2,1H3,(H,16,17)
InChIKeyKNJPDYFUBAOSPY-UHFFFAOYSA-N
XLogP2.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid
CID 70167994
1-(2,3-dihydro-1H-inden-5-yl)-3-methylbutan-1-one
CID 43161092
1-(2,3-dihydro-1H-inden-5-yl)-3-methylpentan-1-one
CID 114873977
3-methyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
CID 114873964
3-(2,3-dihydro-1H-indene-5-carbonylamino)-2-methylpropanoic acid
CID 55105106
1-(2,3-dihydro-1H-inden-5-yl)-4-methylpentane-1,3-dione
CID 82115674
1-(2,3-dihydro-1H-inden-5-yl)-2-propan-2-yloxyethanone
CID 43798834
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412758
(2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)butanedioic acid
CID 112732992
(2S)-2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 119360111
1-(2,3-dihydro-1H-inden-5-yl)-4-phenylbutane-1,4-dione
CID 90371119
3-amino-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid
CID 82348857

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-oxobutanoic acid (CID 20509536) is 4-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-oxobutanoic acid is CC(CC(=O)c1ccc2c(c1)CCC2)C(=O)O.
What is the InChIKey of 4-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-oxobutanoic acid?
The InChIKey is KNJPDYFUBAOSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-9(14(16)17)7-13(15)12-6-5-10-3-2-4-11(10)8-12/h5-6,8-9H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 4-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-oxobutanoic acid?
4-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-oxobutanoic acid has a molecular weight of 232.28 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 20509536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).