4-(6,7-dimethylnaphthalen-2-yl)-4-oxobutanoic acid

C16H16O3 — CID 22904590

IUPAC4-(6,7-dimethylnaphthalen-2-yl)-4-oxobutanoic acid
SMILESCc1cc2ccc(C(=O)CCC(=O)O)cc2cc1C
InChIInChI=1S/C16H16O3/c1-10-7-12-3-4-13(9-14(12)8-11(10)2)15(17)5-6-16(18)19/h3-4,7-9H,5-6H2,1-2H3,(H,18,19)
InChIKeyQORUDFGOLDCWGB-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.50
Rot. Bonds4

About 4-(6,7-dimethylnaphthalen-2-yl)-4-oxobutanoic acid

4-(6,7-dimethylnaphthalen-2-yl)-4-oxobutanoic acid (PubChem CID 22904590) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-(6,7-dimethylnaphthalen-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(6,7-dimethylnaphthalen-2-yl)-4-oxobutanoic acid
PubChem CID22904590
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name4-(6,7-dimethylnaphthalen-2-yl)-4-oxobutanoic acid
SMILESCc1cc2ccc(C(=O)CCC(=O)O)cc2cc1C
InChIInChI=1S/C16H16O3/c1-10-7-12-3-4-13(9-14(12)8-11(10)2)15(17)5-6-16(18)19/h3-4,7-9H,5-6H2,1-2H3,(H,18,19)
InChIKeyQORUDFGOLDCWGB-UHFFFAOYSA-N
XLogP3.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(6-butanoylnaphthalen-2-yl)butan-1-one
CID 170450514
1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
3-amino-1-(6-methylnaphthalen-2-yl)propan-1-one
CID 116915436
4-(3-methylphenyl)-4-oxobutanoic acid
CID 2760002
4-(2-methyl-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
CID 82495960
4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
CID 82052609
4-[3-methyl-4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
CID 82051476
3-(2-methylphenyl)-1-naphthalen-2-ylpropan-1-one
CID 105094898
4-oxo-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butanoic acid;zinc
CID 67884276
11-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]undecanoic acid
CID 108796694
3-amino-1-(6-methoxynaphthalen-2-yl)propan-1-one
CID 116915440
3-(methylamino)-1-(6-methylnaphthalen-2-yl)propan-1-one
CID 116915455

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethylnaphthalen-2-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(6,7-dimethylnaphthalen-2-yl)-4-oxobutanoic acid (CID 22904590) is 4-(6,7-dimethylnaphthalen-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(6,7-dimethylnaphthalen-2-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(6,7-dimethylnaphthalen-2-yl)-4-oxobutanoic acid is Cc1cc2ccc(C(=O)CCC(=O)O)cc2cc1C.
What is the InChIKey of 4-(6,7-dimethylnaphthalen-2-yl)-4-oxobutanoic acid?
The InChIKey is QORUDFGOLDCWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-10-7-12-3-4-13(9-14(12)8-11(10)2)15(17)5-6-16(18)19/h3-4,7-9H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 4-(6,7-dimethylnaphthalen-2-yl)-4-oxobutanoic acid?
4-(6,7-dimethylnaphthalen-2-yl)-4-oxobutanoic acid has a molecular weight of 256.30 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethylnaphthalen-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 22904590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).