2-methyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid

C15H18O3 — CID 70167994

IUPAC2-methyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid
SMILESCC(CC(=O)c1ccc2c(c1)CCCC2)C(=O)O
InChIInChI=1S/C15H18O3/c1-10(15(17)18)8-14(16)13-7-6-11-4-2-3-5-12(11)9-13/h6-7,9-10H,2-5,8H2,1H3,(H,17,18)
InChIKeyDZDLVSHIOAAAQU-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.86
Rot. Bonds4

About 2-methyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid

2-methyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid (PubChem CID 70167994) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-methyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid
PubChem CID70167994
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name2-methyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid
SMILESCC(CC(=O)c1ccc2c(c1)CCCC2)C(=O)O
InChIInChI=1S/C15H18O3/c1-10(15(17)18)8-14(16)13-7-6-11-4-2-3-5-12(11)9-13/h6-7,9-10H,2-5,8H2,1H3,(H,17,18)
InChIKeyDZDLVSHIOAAAQU-UHFFFAOYSA-N
XLogP2.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-oxobutanoic acid
CID 20509536
1-(2,3-dihydro-1H-inden-5-yl)-3-methylbutan-1-one
CID 43161092
3-methyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
CID 114873964
1-(2,3-dihydro-1H-inden-5-yl)-3-methylpentan-1-one
CID 114873977
3-(2,3-dihydro-1H-indene-5-carbonylamino)-2-methylpropanoic acid
CID 55105106
2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid
CID 116922813
1-(2,3-dihydro-1H-inden-5-yl)-4-methylpentane-1,3-dione
CID 82115674
3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid
CID 116922913
3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)butanoic acid
CID 43240739
(2R)-4-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)pentanoic acid
CID 78975834
2-methylsulfanyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 116830081
2-methyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
CID 43160270

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid?
The IUPAC name of 2-methyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid (CID 70167994) is 2-methyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid?
The canonical SMILES for 2-methyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid is CC(CC(=O)c1ccc2c(c1)CCCC2)C(=O)O.
What is the InChIKey of 2-methyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid?
The InChIKey is DZDLVSHIOAAAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-10(15(17)18)8-14(16)13-7-6-11-4-2-3-5-12(11)9-13/h6-7,9-10H,2-5,8H2,1H3,(H,17,18).
What are the key properties of 2-methyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid?
2-methyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid is sourced from PubChem (CID 70167994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).