ethyl 2,5-dioxo-3-phenylhexanoate

C14H16O4 — CID 154710518

IUPACethyl 2,5-dioxo-3-phenylhexanoate
SMILESCCOC(=O)C(=O)C(CC(C)=O)c1ccccc1
InChIInChI=1S/C14H16O4/c1-3-18-14(17)13(16)12(9-10(2)15)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChIKeyCFKOMWDNMRJVCH-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.88
Rot. Bonds6

About ethyl 2,5-dioxo-3-phenylhexanoate

ethyl 2,5-dioxo-3-phenylhexanoate (PubChem CID 154710518) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl 2,5-dioxo-3-phenylhexanoate.

Molecular Properties

Compound Nameethyl 2,5-dioxo-3-phenylhexanoate
PubChem CID154710518
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nameethyl 2,5-dioxo-3-phenylhexanoate
SMILESCCOC(=O)C(=O)C(CC(C)=O)c1ccccc1
InChIInChI=1S/C14H16O4/c1-3-18-14(17)13(16)12(9-10(2)15)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChIKeyCFKOMWDNMRJVCH-UHFFFAOYSA-N
XLogP1.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-5-(4-iodophenyl)-2,5-dioxo-3-phenylpentanoate
CID 102313107
diethyl (3R)-2-oxo-3-phenylbutanedioate
CID 51381093
ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate
CID 86312863
(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid
CID 2276730
ethyl 5-oxo-2-phenylhexanoate
CID 15445591
diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
ethyl (2R,3R)-2-hydroxy-5-oxo-3-phenylhexanoate
CID 166438307
ethyl 2,4-dioxo-3,4-diphenylbutanoate
CID 13028771
ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661
ethyl 2-phenylbutanoate;sulfane
CID 174662373
1,2-diphenylpentane-1,4-dione
CID 13184730
ethyl 3-methyl-2-oxo-4-phenylbutanoate
CID 18370268

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dioxo-3-phenylhexanoate?
The IUPAC name of ethyl 2,5-dioxo-3-phenylhexanoate (CID 154710518) is ethyl 2,5-dioxo-3-phenylhexanoate.
What is the SMILES notation for ethyl 2,5-dioxo-3-phenylhexanoate?
The canonical SMILES for ethyl 2,5-dioxo-3-phenylhexanoate is CCOC(=O)C(=O)C(CC(C)=O)c1ccccc1.
What is the InChIKey of ethyl 2,5-dioxo-3-phenylhexanoate?
The InChIKey is CFKOMWDNMRJVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-3-18-14(17)13(16)12(9-10(2)15)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3.
What are the key properties of ethyl 2,5-dioxo-3-phenylhexanoate?
ethyl 2,5-dioxo-3-phenylhexanoate has a molecular weight of 248.28 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dioxo-3-phenylhexanoate is sourced from PubChem (CID 154710518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).