5-ethoxy-5-oxo-4-phenyl-2-(2-phenylethyl)pentanoic acid

C21H24O4 — CID 158421860

IUPAC5-ethoxy-5-oxo-4-phenyl-2-(2-phenylethyl)pentanoic acid
SMILESCCOC(=O)C(CC(CCc1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C21H24O4/c1-2-25-21(24)19(17-11-7-4-8-12-17)15-18(20(22)23)14-13-16-9-5-3-6-10-16/h3-12,18-19H,2,13-15H2,1H3,(H,22,23)
InChIKeyHAOULUMJLQOIHM-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.06
Rot. Bonds9

About 5-ethoxy-5-oxo-4-phenyl-2-(2-phenylethyl)pentanoic acid

5-ethoxy-5-oxo-4-phenyl-2-(2-phenylethyl)pentanoic acid (PubChem CID 158421860) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 5-ethoxy-5-oxo-4-phenyl-2-(2-phenylethyl)pentanoic acid.

Molecular Properties

Compound Name5-ethoxy-5-oxo-4-phenyl-2-(2-phenylethyl)pentanoic acid
PubChem CID158421860
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name5-ethoxy-5-oxo-4-phenyl-2-(2-phenylethyl)pentanoic acid
SMILESCCOC(=O)C(CC(CCc1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C21H24O4/c1-2-25-21(24)19(17-11-7-4-8-12-17)15-18(20(22)23)14-13-16-9-5-3-6-10-16/h3-12,18-19H,2,13-15H2,1H3,(H,22,23)
InChIKeyHAOULUMJLQOIHM-UHFFFAOYSA-N
XLogP4.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661
2-ethyl-4-phenylbutanoic acid;hydrochloride
CID 174946521
ethyl 2-phenylbutanoate;sulfane
CID 174662373
ethyl 2-(ethylaminomethyl)-4-phenylbutanoate
CID 13191431
(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid
CID 2276730
(4R)-2-[(3-methylphenyl)methyl]-4-[2-(4-propylphenyl)ethyl]pentanedioic acid
CID 70070826
ethyl 5-oxo-2-phenylhexanoate
CID 15445591
(2S)-2,5-diphenylpentanoic acid
CID 7054365
ethyl 2-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate
CID 15501159
(2S)-2-(hydroxymethyl)-4-phenylbutanoic acid
CID 124707867
(2R)-2-(4-methylphenyl)-4-phenylbutanoic acid
CID 94724465

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-5-oxo-4-phenyl-2-(2-phenylethyl)pentanoic acid?
The IUPAC name of 5-ethoxy-5-oxo-4-phenyl-2-(2-phenylethyl)pentanoic acid (CID 158421860) is 5-ethoxy-5-oxo-4-phenyl-2-(2-phenylethyl)pentanoic acid.
What is the SMILES notation for 5-ethoxy-5-oxo-4-phenyl-2-(2-phenylethyl)pentanoic acid?
The canonical SMILES for 5-ethoxy-5-oxo-4-phenyl-2-(2-phenylethyl)pentanoic acid is CCOC(=O)C(CC(CCc1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of 5-ethoxy-5-oxo-4-phenyl-2-(2-phenylethyl)pentanoic acid?
The InChIKey is HAOULUMJLQOIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-2-25-21(24)19(17-11-7-4-8-12-17)15-18(20(22)23)14-13-16-9-5-3-6-10-16/h3-12,18-19H,2,13-15H2,1H3,(H,22,23).
What are the key properties of 5-ethoxy-5-oxo-4-phenyl-2-(2-phenylethyl)pentanoic acid?
5-ethoxy-5-oxo-4-phenyl-2-(2-phenylethyl)pentanoic acid has a molecular weight of 340.42 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-5-oxo-4-phenyl-2-(2-phenylethyl)pentanoic acid is sourced from PubChem (CID 158421860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).