ethyl 7,8-dioxo-8-phenyloctanoate

C16H20O4 — CID 102494315

IUPACethyl 7,8-dioxo-8-phenyloctanoate
SMILESCCOC(=O)CCCCCC(=O)C(=O)c1ccccc1
InChIInChI=1S/C16H20O4/c1-2-20-15(18)12-8-4-7-11-14(17)16(19)13-9-5-3-6-10-13/h3,5-6,9-10H,2,4,7-8,11-12H2,1H3
InChIKeyNHCLYOUPVKCSJU-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.95
Rot. Bonds9

About ethyl 7,8-dioxo-8-phenyloctanoate

ethyl 7,8-dioxo-8-phenyloctanoate (PubChem CID 102494315) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is ethyl 7,8-dioxo-8-phenyloctanoate.

Molecular Properties

Compound Nameethyl 7,8-dioxo-8-phenyloctanoate
PubChem CID102494315
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Nameethyl 7,8-dioxo-8-phenyloctanoate
SMILESCCOC(=O)CCCCCC(=O)C(=O)c1ccccc1
InChIInChI=1S/C16H20O4/c1-2-20-15(18)12-8-4-7-11-14(17)16(19)13-9-5-3-6-10-13/h3,5-6,9-10H,2,4,7-8,11-12H2,1H3
InChIKeyNHCLYOUPVKCSJU-UHFFFAOYSA-N
XLogP2.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

propyl 5,6-dioxo-6-phenylhexanoate
CID 102494312
ethyl 5-phenylhex-5-enoate
CID 146276439
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
diethyl icosanedioate
CID 5058538
(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide
CID 20534497
diethyl hexanedioate
CID 160747628
ethyl (E)-8-phenyloct-7-enoate
CID 139263664
ethyl 2-oxo-2-phenylacetate
CID 15349
phenacyl octadecanoate
CID 14178755
phenacyl tetradecanoate
CID 15920280
ethyl 6-(2-prop-1-enylphenoxy)hexanoate
CID 77024450
23-ethoxy-23-oxotricosanoic acid
CID 67326593

Frequently Asked Questions

What is the IUPAC name of ethyl 7,8-dioxo-8-phenyloctanoate?
The IUPAC name of ethyl 7,8-dioxo-8-phenyloctanoate (CID 102494315) is ethyl 7,8-dioxo-8-phenyloctanoate.
What is the SMILES notation for ethyl 7,8-dioxo-8-phenyloctanoate?
The canonical SMILES for ethyl 7,8-dioxo-8-phenyloctanoate is CCOC(=O)CCCCCC(=O)C(=O)c1ccccc1.
What is the InChIKey of ethyl 7,8-dioxo-8-phenyloctanoate?
The InChIKey is NHCLYOUPVKCSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-2-20-15(18)12-8-4-7-11-14(17)16(19)13-9-5-3-6-10-13/h3,5-6,9-10H,2,4,7-8,11-12H2,1H3.
What are the key properties of ethyl 7,8-dioxo-8-phenyloctanoate?
ethyl 7,8-dioxo-8-phenyloctanoate has a molecular weight of 276.33 g/mol, XLogP of 2.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,8-dioxo-8-phenyloctanoate is sourced from PubChem (CID 102494315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).