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

C14H18O4 — CID 24727207

IUPAC5-(4-ethoxyphenyl)-3-methyl-5-oxopentanoic acid
SMILESCCOc1ccc(C(=O)CC(C)CC(=O)O)cc1
InChIInChI=1S/C14H18O4/c1-3-18-12-6-4-11(5-7-12)13(15)8-10(2)9-14(16)17/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyXHOFZJRRRZNVRJ-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.77
Rot. Bonds7

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

5-(4-ethoxyphenyl)-3-methyl-5-oxopentanoic acid (PubChem CID 24727207) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-3-methyl-5-oxopentanoic acid
PubChem CID24727207
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name5-(4-ethoxyphenyl)-3-methyl-5-oxopentanoic acid
SMILESCCOc1ccc(C(=O)CC(C)CC(=O)O)cc1
InChIInChI=1S/C14H18O4/c1-3-18-12-6-4-11(5-7-12)13(15)8-10(2)9-14(16)17/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyXHOFZJRRRZNVRJ-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethoxyphenyl)-3-methylpentan-1-one
CID 13257676
4-amino-1-(4-ethoxyphenyl)-3-methylbutan-1-one
CID 116596464
5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759684
5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 62934490
(2R)-2-amino-4-(4-ethoxyphenyl)-4-oxobutanoic acid
CID 720517
3-methyl-5-oxo-5-[4-(4-phenylphenyl)phenyl]pentanoic acid
CID 23276830
5-(4-butylphenyl)-3-methyl-5-oxopentanoic acid
CID 2757308
4-amino-1-(4-ethoxyphenyl)pentan-1-one
CID 116571550
1-(4-ethoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412755
5-(4-hexadecylphenyl)-3-methyl-5-oxopentanoic acid
CID 10741308
1,8-bis(4-ethoxyphenyl)octane-1,8-dione
CID 3098381
4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414442

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(4-ethoxyphenyl)-3-methyl-5-oxopentanoic acid (CID 24727207) is 5-(4-ethoxyphenyl)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-ethoxyphenyl)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(4-ethoxyphenyl)-3-methyl-5-oxopentanoic acid is CCOc1ccc(C(=O)CC(C)CC(=O)O)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-3-methyl-5-oxopentanoic acid?
The InChIKey is XHOFZJRRRZNVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-18-12-6-4-11(5-7-12)13(15)8-10(2)9-14(16)17/h4-7,10H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of 5-(4-ethoxyphenyl)-3-methyl-5-oxopentanoic acid?
5-(4-ethoxyphenyl)-3-methyl-5-oxopentanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 24727207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).