ethyl 7-oxo-6-[3-(trifluoromethyl)benzoyl]octanoate

C18H21F3O4 — CID 57444486

IUPACethyl 7-oxo-6-[3-(trifluoromethyl)benzoyl]octanoate
SMILESCCOC(=O)CCCCC(C(C)=O)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H21F3O4/c1-3-25-16(23)10-5-4-9-15(12(2)22)17(24)13-7-6-8-14(11-13)18(19,20)21/h6-8,11,15H,3-5,9-10H2,1-2H3
InChIKeyYVUCIRYDTFKTOO-UHFFFAOYSA-N
MW358.36 g/mol
LogP4.22
Rot. Bonds9

About ethyl 7-oxo-6-[3-(trifluoromethyl)benzoyl]octanoate

ethyl 7-oxo-6-[3-(trifluoromethyl)benzoyl]octanoate (PubChem CID 57444486) has the molecular formula C18H21F3O4 and a molecular weight of 358.36 g/mol. Its IUPAC name is ethyl 7-oxo-6-[3-(trifluoromethyl)benzoyl]octanoate.

Molecular Properties

Compound Nameethyl 7-oxo-6-[3-(trifluoromethyl)benzoyl]octanoate
PubChem CID57444486
Molecular FormulaC18H21F3O4
Molecular Weight358.36 g/mol
Exact Mass358.14
IUPAC Nameethyl 7-oxo-6-[3-(trifluoromethyl)benzoyl]octanoate
SMILESCCOC(=O)CCCCC(C(C)=O)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H21F3O4/c1-3-25-16(23)10-5-4-9-15(12(2)22)17(24)13-7-6-8-14(11-13)18(19,20)21/h6-8,11,15H,3-5,9-10H2,1-2H3
InChIKeyYVUCIRYDTFKTOO-UHFFFAOYSA-N
XLogP4.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(3,4-dichlorobenzoyl)-7-oxooctanoate
CID 57444489
ethyl 7-oxo-6-(quinoline-6-carbonyl)octanoate
CID 57444495
(2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid
CID 95048187
2-dodecyl-1-(3-methylphenyl)butane-1,3-dione
CID 22448169
ethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 43174233
ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 24727520
ethyl 5-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoate
CID 10548707
ethyl 9-oxo-8-[4-(phenylmethoxycarbonylsulfamoyl)benzoyl]decanoate
CID 69309320
2-amino-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 141033390
ethyl 5-[4-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]phenoxy]pentanoate
CID 57201477
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
CID 11737774

Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-6-[3-(trifluoromethyl)benzoyl]octanoate?
The IUPAC name of ethyl 7-oxo-6-[3-(trifluoromethyl)benzoyl]octanoate (CID 57444486) is ethyl 7-oxo-6-[3-(trifluoromethyl)benzoyl]octanoate.
What is the SMILES notation for ethyl 7-oxo-6-[3-(trifluoromethyl)benzoyl]octanoate?
The canonical SMILES for ethyl 7-oxo-6-[3-(trifluoromethyl)benzoyl]octanoate is CCOC(=O)CCCCC(C(C)=O)C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 7-oxo-6-[3-(trifluoromethyl)benzoyl]octanoate?
The InChIKey is YVUCIRYDTFKTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3O4/c1-3-25-16(23)10-5-4-9-15(12(2)22)17(24)13-7-6-8-14(11-13)18(19,20)21/h6-8,11,15H,3-5,9-10H2,1-2H3.
What are the key properties of ethyl 7-oxo-6-[3-(trifluoromethyl)benzoyl]octanoate?
ethyl 7-oxo-6-[3-(trifluoromethyl)benzoyl]octanoate has a molecular weight of 358.36 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-6-[3-(trifluoromethyl)benzoyl]octanoate is sourced from PubChem (CID 57444486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).