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

C13H16O4 — CID 2759684

IUPAC5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
SMILESCOc1ccc(C(=O)CC(C)CC(=O)O)cc1
InChIInChI=1S/C13H16O4/c1-9(8-13(15)16)7-12(14)10-3-5-11(17-2)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyKJOLLAZWNALFQX-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.38
Rot. Bonds6

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

5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid (PubChem CID 2759684) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
PubChem CID2759684
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
SMILESCOc1ccc(C(=O)CC(C)CC(=O)O)cc1
InChIInChI=1S/C13H16O4/c1-9(8-13(15)16)7-12(14)10-3-5-11(17-2)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyKJOLLAZWNALFQX-UHFFFAOYSA-N
XLogP2.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-ethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 24727207
5-(3-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759683
4-(4-methoxyphenoxy)-3-methylbutanoic acid
CID 112508051
3-methyl-5-oxo-5-[4-(4-phenylphenyl)phenyl]pentanoic acid
CID 23276830
(2R)-2-amino-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 10867909
5-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 55155396
(3R,4S)-4-fluoro-3-hydroxy-1-(4-methoxyphenyl)-5-methylhexan-1-one
CID 177446703
3-bromo-1-(4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 22934308
4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid
CID 82322522
(3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid
CID 26595905
(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid
CID 7154075
5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 62934490

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid (CID 2759684) is 5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid is COc1ccc(C(=O)CC(C)CC(=O)O)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid?
The InChIKey is KJOLLAZWNALFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(8-13(15)16)7-12(14)10-3-5-11(17-2)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid?
5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 2759684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).