5-(4-ethoxy-2-methylphenyl)-5-oxopentanoic acid

C14H18O4 — CID 82264480

IUPAC5-(4-ethoxy-2-methylphenyl)-5-oxopentanoic acid
SMILESCCOc1ccc(C(=O)CCCC(=O)O)c(C)c1
InChIInChI=1S/C14H18O4/c1-3-18-11-7-8-12(10(2)9-11)13(15)5-4-6-14(16)17/h7-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyJGDHQIMJLBVIGS-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.83
Rot. Bonds7

About 5-(4-ethoxy-2-methylphenyl)-5-oxopentanoic acid

5-(4-ethoxy-2-methylphenyl)-5-oxopentanoic acid (PubChem CID 82264480) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 5-(4-ethoxy-2-methylphenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-ethoxy-2-methylphenyl)-5-oxopentanoic acid
PubChem CID82264480
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name5-(4-ethoxy-2-methylphenyl)-5-oxopentanoic acid
SMILESCCOc1ccc(C(=O)CCCC(=O)O)c(C)c1
InChIInChI=1S/C14H18O4/c1-3-18-11-7-8-12(10(2)9-11)13(15)5-4-6-14(16)17/h7-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyJGDHQIMJLBVIGS-UHFFFAOYSA-N
XLogP2.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-methyl-4-(2-methylpropoxy)phenyl]-5-oxopentanoic acid
CID 82264546
5-(4-hydroxy-2-methylphenyl)-5-oxopentanoic acid
CID 82264606
ethyl 2-(4-ethoxy-2-methylphenyl)-2-oxoacetate
CID 82553694
4-chloro-1-(2-chloro-4-ethoxyphenyl)butan-1-one
CID 82267613
4-(2-methyl-4-phenoxyphenyl)-4-oxobutanoic acid
CID 82051081
1,8-bis(5-ethoxy-2-hydroxyphenyl)octane-1,8-dione
CID 3348725
5-oxo-5-(2,4,5-trimethylphenyl)pentanoic acid
CID 24727183
1-(2-amino-5-ethoxyphenyl)pentan-1-one
CID 83987894
3-ethoxy-1-(4-methoxy-2-methylphenyl)propan-1-one
CID 105084772
5-bromo-1-(4-methoxy-2-methylphenyl)pentan-1-one
CID 146007236
(2,4-dimethylphenyl)-(4-ethoxyphenyl)methanone
CID 43160127
1-(2-amino-5-ethoxyphenyl)butan-1-one
CID 83987893

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxy-2-methylphenyl)-5-oxopentanoic acid?
The IUPAC name of 5-(4-ethoxy-2-methylphenyl)-5-oxopentanoic acid (CID 82264480) is 5-(4-ethoxy-2-methylphenyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-ethoxy-2-methylphenyl)-5-oxopentanoic acid?
The canonical SMILES for 5-(4-ethoxy-2-methylphenyl)-5-oxopentanoic acid is CCOc1ccc(C(=O)CCCC(=O)O)c(C)c1.
What is the InChIKey of 5-(4-ethoxy-2-methylphenyl)-5-oxopentanoic acid?
The InChIKey is JGDHQIMJLBVIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-18-11-7-8-12(10(2)9-11)13(15)5-4-6-14(16)17/h7-9H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 5-(4-ethoxy-2-methylphenyl)-5-oxopentanoic acid?
5-(4-ethoxy-2-methylphenyl)-5-oxopentanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxy-2-methylphenyl)-5-oxopentanoic acid is sourced from PubChem (CID 82264480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).