5-(4-butylphenyl)-3-methyl-5-oxopentanoic acid

C16H22O3 — CID 2757308

IUPAC5-(4-butylphenyl)-3-methyl-5-oxopentanoic acid
SMILESCCCCc1ccc(C(=O)CC(C)CC(=O)O)cc1
InChIInChI=1S/C16H22O3/c1-3-4-5-13-6-8-14(9-7-13)15(17)10-12(2)11-16(18)19/h6-9,12H,3-5,10-11H2,1-2H3,(H,18,19)
InChIKeyJIJAHSARWNVTJE-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.71
Rot. Bonds8

About 5-(4-butylphenyl)-3-methyl-5-oxopentanoic acid

5-(4-butylphenyl)-3-methyl-5-oxopentanoic acid (PubChem CID 2757308) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 5-(4-butylphenyl)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-butylphenyl)-3-methyl-5-oxopentanoic acid
PubChem CID2757308
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name5-(4-butylphenyl)-3-methyl-5-oxopentanoic acid
SMILESCCCCc1ccc(C(=O)CC(C)CC(=O)O)cc1
InChIInChI=1S/C16H22O3/c1-3-4-5-13-6-8-14(9-7-13)15(17)10-12(2)11-16(18)19/h6-9,12H,3-5,10-11H2,1-2H3,(H,18,19)
InChIKeyJIJAHSARWNVTJE-UHFFFAOYSA-N
XLogP3.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-hexadecylphenyl)-3-methyl-5-oxopentanoic acid
CID 10741308
1-(4-butylphenyl)-3-methylbutan-1-one
CID 43160107
2-(4-butylphenyl)-1-[4-[2-(4-butylphenyl)acetyl]phenyl]ethanone
CID 58311916
1-(4-butylphenyl)-2-hydroxyethanone
CID 95436919
7-(4-butylphenyl)-7-oxoheptanoic acid
CID 24727167
3-methyl-5-oxo-5-[4-(4-phenylphenyl)phenyl]pentanoic acid
CID 23276830
5-(4-ethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 24727207
1-(4-butylphenyl)-2-sulfanylethanone
CID 94681416
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759684
3-[[2-(4-butylphenyl)acetyl]amino]butanoic acid
CID 43172656

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylphenyl)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(4-butylphenyl)-3-methyl-5-oxopentanoic acid (CID 2757308) is 5-(4-butylphenyl)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-butylphenyl)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(4-butylphenyl)-3-methyl-5-oxopentanoic acid is CCCCc1ccc(C(=O)CC(C)CC(=O)O)cc1.
What is the InChIKey of 5-(4-butylphenyl)-3-methyl-5-oxopentanoic acid?
The InChIKey is JIJAHSARWNVTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-4-5-13-6-8-14(9-7-13)15(17)10-12(2)11-16(18)19/h6-9,12H,3-5,10-11H2,1-2H3,(H,18,19).
What are the key properties of 5-(4-butylphenyl)-3-methyl-5-oxopentanoic acid?
5-(4-butylphenyl)-3-methyl-5-oxopentanoic acid has a molecular weight of 262.35 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylphenyl)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 2757308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).