ethyl 4-oxo-5-phenoxypentanoate

C13H16O4 — CID 66322532

IUPACethyl 4-oxo-5-phenoxypentanoate
SMILESCCOC(=O)CCC(=O)COc1ccccc1
InChIInChI=1S/C13H16O4/c1-2-16-13(15)9-8-11(14)10-17-12-6-4-3-5-7-12/h3-7H,2,8-10H2,1H3
InChIKeyBULUAKKEBLFTSR-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.98
Rot. Bonds7

About ethyl 4-oxo-5-phenoxypentanoate

ethyl 4-oxo-5-phenoxypentanoate (PubChem CID 66322532) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 4-oxo-5-phenoxypentanoate.

Molecular Properties

Compound Nameethyl 4-oxo-5-phenoxypentanoate
PubChem CID66322532
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl 4-oxo-5-phenoxypentanoate
SMILESCCOC(=O)CCC(=O)COc1ccccc1
InChIInChI=1S/C13H16O4/c1-2-16-13(15)9-8-11(14)10-17-12-6-4-3-5-7-12/h3-7H,2,8-10H2,1H3
InChIKeyBULUAKKEBLFTSR-UHFFFAOYSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(3-acetylphenoxy)-4-oxopentanoate
CID 103484965
ethyl 3-phenoxypropanoate;hydrochloride
CID 172712926
ethyl 5-(3-fluoro-4-methylphenoxy)-4-oxopentanoate
CID 107169765
ethyl 4-oxo-5-(2-propan-2-ylphenoxy)pentanoate
CID 103484892
ethyl 5-(2-butan-2-ylphenoxy)-4-oxopentanoate
CID 103484893
ethyl 4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pentanoate
CID 103484935
ethyl 3-(2-phenoxyethylamino)propanoate
CID 60647928
ethyl 3-[methyl(3-phenoxypropyl)amino]propanoate
CID 19816767
ethyl 5-(4-acetyl-3-fluorophenoxy)-4-oxopentanoate
CID 103520063
N-butylacetamide;methyl 4-oxo-5-phenoxypentanoate
CID 91033132
5-methoxy-1-phenoxypentan-2-one
CID 115601921
propyl 3-phenoxypropanoate
CID 43389568

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-5-phenoxypentanoate?
The IUPAC name of ethyl 4-oxo-5-phenoxypentanoate (CID 66322532) is ethyl 4-oxo-5-phenoxypentanoate.
What is the SMILES notation for ethyl 4-oxo-5-phenoxypentanoate?
The canonical SMILES for ethyl 4-oxo-5-phenoxypentanoate is CCOC(=O)CCC(=O)COc1ccccc1.
What is the InChIKey of ethyl 4-oxo-5-phenoxypentanoate?
The InChIKey is BULUAKKEBLFTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-2-16-13(15)9-8-11(14)10-17-12-6-4-3-5-7-12/h3-7H,2,8-10H2,1H3.
What are the key properties of ethyl 4-oxo-5-phenoxypentanoate?
ethyl 4-oxo-5-phenoxypentanoate has a molecular weight of 236.27 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-5-phenoxypentanoate is sourced from PubChem (CID 66322532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).