3-methyl-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid

C16H16O3 — CID 116918330

IUPAC3-methyl-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid
SMILESCc1ccc2cc(C(=O)C(C)CC(=O)O)ccc2c1
InChIInChI=1S/C16H16O3/c1-10-3-4-13-9-14(6-5-12(13)7-10)16(19)11(2)8-15(17)18/h3-7,9,11H,8H2,1-2H3,(H,17,18)
InChIKeyDCRCJTJSVGKETI-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.44
Rot. Bonds4

About 3-methyl-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid

3-methyl-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid (PubChem CID 116918330) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-methyl-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-methyl-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid
PubChem CID116918330
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name3-methyl-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid
SMILESCc1ccc2cc(C(=O)C(C)CC(=O)O)ccc2c1
InChIInChI=1S/C16H16O3/c1-10-3-4-13-9-14(6-5-12(13)7-10)16(19)11(2)8-15(17)18/h3-7,9,11H,8H2,1-2H3,(H,17,18)
InChIKeyDCRCJTJSVGKETI-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid
CID 116920774
2-methyl-1-(6-methylnaphthalen-2-yl)propan-1-one
CID 13199366
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid
CID 2874620
4-(4-cyclopropylphenyl)-3-methyl-4-oxobutanoic acid
CID 79980110
4-(3-aminophenyl)-3-methyl-4-oxobutanoic acid
CID 15111552
4-(3-cyano-4-fluorophenyl)-3-methyl-4-oxobutanoic acid
CID 107936552
2-bromo-1-(6-methylnaphthalen-2-yl)ethanone
CID 12698900
CID 88929951
CID 88929951
3-methyl-4-[4-[(4-methyl-6-oxo-1H-pyridin-2-yl)methoxy]phenyl]-4-oxobutanoic acid
CID 70392813
mercury(2+);bis(6-methylnaphthalene-2-carboxylate)
CID 22604897

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid?
The IUPAC name of 3-methyl-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid (CID 116918330) is 3-methyl-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for 3-methyl-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid?
The canonical SMILES for 3-methyl-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid is Cc1ccc2cc(C(=O)C(C)CC(=O)O)ccc2c1.
What is the InChIKey of 3-methyl-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid?
The InChIKey is DCRCJTJSVGKETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-10-3-4-13-9-14(6-5-12(13)7-10)16(19)11(2)8-15(17)18/h3-7,9,11H,8H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid?
3-methyl-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid has a molecular weight of 256.30 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(6-methylnaphthalen-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 116918330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).