ethyl 5-oxo-2-phenylhexanoate

C14H18O3 — CID 15445591

IUPACethyl 5-oxo-2-phenylhexanoate
SMILESCCOC(=O)C(CCC(C)=O)c1ccccc1
InChIInChI=1S/C14H18O3/c1-3-17-14(16)13(10-9-11(2)15)12-7-5-4-6-8-12/h4-8,13H,3,9-10H2,1-2H3
InChIKeyRKGYSBYSGOSEPU-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.70
Rot. Bonds6

About ethyl 5-oxo-2-phenylhexanoate

ethyl 5-oxo-2-phenylhexanoate (PubChem CID 15445591) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl 5-oxo-2-phenylhexanoate.

Molecular Properties

Compound Nameethyl 5-oxo-2-phenylhexanoate
PubChem CID15445591
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethyl 5-oxo-2-phenylhexanoate
SMILESCCOC(=O)C(CCC(C)=O)c1ccccc1
InChIInChI=1S/C14H18O3/c1-3-17-14(16)13(10-9-11(2)15)12-7-5-4-6-8-12/h4-8,13H,3,9-10H2,1-2H3
InChIKeyRKGYSBYSGOSEPU-UHFFFAOYSA-N
XLogP2.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661
ethyl 2-phenylbutanoate;sulfane
CID 174662373
ethyl (2S)-4-cyano-2-phenylbutanoate
CID 95479648
(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid
CID 2276730
ethyl 6-iodo-2-phenylheptanoate
CID 14968956
3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate
CID 70677212
2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoic acid
CID 19986319
ethane;propan-2-yl 2-phenylpentanoate
CID 145424000
ethyl 2,5-dioxo-3-phenylhexanoate
CID 154710518
benzyl 2-phenylheptanoate
CID 175026183
sulfanyl 2-phenylpentanoate
CID 174681002
propyl 3-ethoxy-2-phenylpropanoate
CID 138629515

Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-2-phenylhexanoate?
The IUPAC name of ethyl 5-oxo-2-phenylhexanoate (CID 15445591) is ethyl 5-oxo-2-phenylhexanoate.
What is the SMILES notation for ethyl 5-oxo-2-phenylhexanoate?
The canonical SMILES for ethyl 5-oxo-2-phenylhexanoate is CCOC(=O)C(CCC(C)=O)c1ccccc1.
What is the InChIKey of ethyl 5-oxo-2-phenylhexanoate?
The InChIKey is RKGYSBYSGOSEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-17-14(16)13(10-9-11(2)15)12-7-5-4-6-8-12/h4-8,13H,3,9-10H2,1-2H3.
What are the key properties of ethyl 5-oxo-2-phenylhexanoate?
ethyl 5-oxo-2-phenylhexanoate has a molecular weight of 234.29 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-2-phenylhexanoate is sourced from PubChem (CID 15445591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).