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

C13H16O4 — CID 2759683

IUPAC5-(3-methoxyphenyl)-3-methyl-5-oxopentanoic acid
SMILESCOc1cccc(C(=O)CC(C)CC(=O)O)c1
InChIInChI=1S/C13H16O4/c1-9(7-13(15)16)6-12(14)10-4-3-5-11(8-10)17-2/h3-5,8-9H,6-7H2,1-2H3,(H,15,16)
InChIKeyGTOHGLAQCKOYOL-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.38
Rot. Bonds6

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

5-(3-methoxyphenyl)-3-methyl-5-oxopentanoic acid (PubChem CID 2759683) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-3-methyl-5-oxopentanoic acid
PubChem CID2759683
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name5-(3-methoxyphenyl)-3-methyl-5-oxopentanoic acid
SMILESCOc1cccc(C(=O)CC(C)CC(=O)O)c1
InChIInChI=1S/C13H16O4/c1-9(7-13(15)16)6-12(14)10-4-3-5-11(8-10)17-2/h3-5,8-9H,6-7H2,1-2H3,(H,15,16)
InChIKeyGTOHGLAQCKOYOL-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

Analyze 5-(3-methoxyphenyl)-3-methyl-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759684
3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one
CID 116606296
3-hydroxy-3-iodo-1-(3-methoxyphenyl)propan-1-one
CID 134358093
3-[(3-methoxybenzoyl)amino]butanoic acid
CID 43092439
1-(3-methoxyphenyl)-3-phenylpentan-1-one
CID 72785339
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
3-amino-1-(3-methoxyphenyl)hexan-1-one
CID 116607861
2-[[1-(3-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid
CID 112513433
2-chloro-1-(3-methoxyphenyl)propan-1-one
CID 45080933
2-[[(E)-but-2-enoyl]amino]-4-(3-methoxyphenyl)-4-oxobutanoic acid
CID 11748320
2-(3-methoxyphenyl)-N-[(2S)-4-oxo-4-phenylbutan-2-yl]acetamide
CID 97086495

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(3-methoxyphenyl)-3-methyl-5-oxopentanoic acid (CID 2759683) is 5-(3-methoxyphenyl)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(3-methoxyphenyl)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(3-methoxyphenyl)-3-methyl-5-oxopentanoic acid is COc1cccc(C(=O)CC(C)CC(=O)O)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-3-methyl-5-oxopentanoic acid?
The InChIKey is GTOHGLAQCKOYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(7-13(15)16)6-12(14)10-4-3-5-11(8-10)17-2/h3-5,8-9H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 5-(3-methoxyphenyl)-3-methyl-5-oxopentanoic acid?
5-(3-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-(3-methoxyphenyl)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 2759683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).