5-(4-bromonaphthalen-1-yl)-3-methyl-5-oxopentanoic acid

C16H15BrO3 — CID 79597343

IUPAC5-(4-bromonaphthalen-1-yl)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)c1ccc(Br)c2ccccc12
InChIInChI=1S/C16H15BrO3/c1-10(9-16(19)20)8-15(18)13-6-7-14(17)12-5-3-2-4-11(12)13/h2-7,10H,8-9H2,1H3,(H,19,20)
InChIKeyZBWPADDCSNSCIE-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.29
Rot. Bonds5

About 5-(4-bromonaphthalen-1-yl)-3-methyl-5-oxopentanoic acid

5-(4-bromonaphthalen-1-yl)-3-methyl-5-oxopentanoic acid (PubChem CID 79597343) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is 5-(4-bromonaphthalen-1-yl)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-bromonaphthalen-1-yl)-3-methyl-5-oxopentanoic acid
PubChem CID79597343
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Name5-(4-bromonaphthalen-1-yl)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)c1ccc(Br)c2ccccc12
InChIInChI=1S/C16H15BrO3/c1-10(9-16(19)20)8-15(18)13-6-7-14(17)12-5-3-2-4-11(12)13/h2-7,10H,8-9H2,1H3,(H,19,20)
InChIKeyZBWPADDCSNSCIE-UHFFFAOYSA-N
XLogP4.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromonaphthalen-1-yl)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(4-bromonaphthalen-1-yl)-3-methyl-5-oxopentanoic acid (CID 79597343) is 5-(4-bromonaphthalen-1-yl)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-bromonaphthalen-1-yl)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(4-bromonaphthalen-1-yl)-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)c1ccc(Br)c2ccccc12.
What is the InChIKey of 5-(4-bromonaphthalen-1-yl)-3-methyl-5-oxopentanoic acid?
The InChIKey is ZBWPADDCSNSCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3/c1-10(9-16(19)20)8-15(18)13-6-7-14(17)12-5-3-2-4-11(12)13/h2-7,10H,8-9H2,1H3,(H,19,20).
What are the key properties of 5-(4-bromonaphthalen-1-yl)-3-methyl-5-oxopentanoic acid?
5-(4-bromonaphthalen-1-yl)-3-methyl-5-oxopentanoic acid has a molecular weight of 335.20 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromonaphthalen-1-yl)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 79597343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).