5-(2-methoxy-4,6-dimethylphenyl)-5-oxopentanoic acid

C14H18O4 — CID 98784357

IUPAC5-(2-methoxy-4,6-dimethylphenyl)-5-oxopentanoic acid
SMILESCOc1cc(C)cc(C)c1C(=O)CCCC(=O)O
InChIInChI=1S/C14H18O4/c1-9-7-10(2)14(12(8-9)18-3)11(15)5-4-6-13(16)17/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeySQZZFVWHKZZQBO-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.75
Rot. Bonds6

About 5-(2-methoxy-4,6-dimethylphenyl)-5-oxopentanoic acid

5-(2-methoxy-4,6-dimethylphenyl)-5-oxopentanoic acid (PubChem CID 98784357) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 5-(2-methoxy-4,6-dimethylphenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-methoxy-4,6-dimethylphenyl)-5-oxopentanoic acid
PubChem CID98784357
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name5-(2-methoxy-4,6-dimethylphenyl)-5-oxopentanoic acid
SMILESCOc1cc(C)cc(C)c1C(=O)CCCC(=O)O
InChIInChI=1S/C14H18O4/c1-9-7-10(2)14(12(8-9)18-3)11(15)5-4-6-13(16)17/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeySQZZFVWHKZZQBO-UHFFFAOYSA-N
XLogP2.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-1-(2-methoxy-4,6-dimethylphenyl)butan-1-one
CID 96659252
7-amino-1-(2-methoxy-4,6-dimethylphenyl)heptan-1-one
CID 106681678
1-(2-methoxy-4,6-dimethylphenyl)-3-(methylamino)propan-1-one
CID 96672338
1-(2-methoxy-4,6-dimethylphenyl)-3-propoxypropan-1-one
CID 106681993
1-(2-methoxy-4,6-dimethylphenyl)-2-methylsulfanylethanone
CID 106679943
4-(4-hydroxybutanoyl)-3-methoxy-5-methylbenzoic acid
CID 139586432
3-(2,2-difluoroethoxy)-1-(2-methoxy-4,6-dimethylphenyl)propan-1-one
CID 106680115
1-(2-methoxy-4,6-dimethylphenyl)-3-pyridin-4-ylpropan-1-one
CID 106681967
5-oxo-5-(2,4,5-trimethylphenyl)pentanoic acid
CID 24727183
1-(2-methoxy-4,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 106681968
10-(2-hydroxy-3,4,6-trimethylphenyl)-10-oxodecanoic acid
CID 12906132
7-(2-hydroxy-3,4,6-trimethylphenyl)-7-oxoheptanoic acid
CID 12906129

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-4,6-dimethylphenyl)-5-oxopentanoic acid?
The IUPAC name of 5-(2-methoxy-4,6-dimethylphenyl)-5-oxopentanoic acid (CID 98784357) is 5-(2-methoxy-4,6-dimethylphenyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-methoxy-4,6-dimethylphenyl)-5-oxopentanoic acid?
The canonical SMILES for 5-(2-methoxy-4,6-dimethylphenyl)-5-oxopentanoic acid is COc1cc(C)cc(C)c1C(=O)CCCC(=O)O.
What is the InChIKey of 5-(2-methoxy-4,6-dimethylphenyl)-5-oxopentanoic acid?
The InChIKey is SQZZFVWHKZZQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-9-7-10(2)14(12(8-9)18-3)11(15)5-4-6-13(16)17/h7-8H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 5-(2-methoxy-4,6-dimethylphenyl)-5-oxopentanoic acid?
5-(2-methoxy-4,6-dimethylphenyl)-5-oxopentanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-4,6-dimethylphenyl)-5-oxopentanoic acid is sourced from PubChem (CID 98784357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).