ethyl 6,6,6-trifluoro-5-hydroxy-5-(4-methylphenyl)-3-oxohexanoate

C15H17F3O4 — CID 134471715

IUPACethyl 6,6,6-trifluoro-5-hydroxy-5-(4-methylphenyl)-3-oxohexanoate
SMILESCCOC(=O)CC(=O)CC(O)(c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C15H17F3O4/c1-3-22-13(20)8-12(19)9-14(21,15(16,17)18)11-6-4-10(2)5-7-11/h4-7,21H,3,8-9H2,1-2H3
InChIKeyNPOJGKABUACRJN-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.66
Rot. Bonds6

About ethyl 6,6,6-trifluoro-5-hydroxy-5-(4-methylphenyl)-3-oxohexanoate

ethyl 6,6,6-trifluoro-5-hydroxy-5-(4-methylphenyl)-3-oxohexanoate (PubChem CID 134471715) has the molecular formula C15H17F3O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is ethyl 6,6,6-trifluoro-5-hydroxy-5-(4-methylphenyl)-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 6,6,6-trifluoro-5-hydroxy-5-(4-methylphenyl)-3-oxohexanoate
PubChem CID134471715
Molecular FormulaC15H17F3O4
Molecular Weight318.29 g/mol
Exact Mass318.11
IUPAC Nameethyl 6,6,6-trifluoro-5-hydroxy-5-(4-methylphenyl)-3-oxohexanoate
SMILESCCOC(=O)CC(=O)CC(O)(c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C15H17F3O4/c1-3-22-13(20)8-12(19)9-14(21,15(16,17)18)11-6-4-10(2)5-7-11/h4-7,21H,3,8-9H2,1-2H3
InChIKeyNPOJGKABUACRJN-UHFFFAOYSA-N
XLogP2.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate
CID 102390043
ethyl 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanoate
CID 137362955
(3S)-4,4,4-trifluoro-3-hydroxy-N-[(1S)-1-(4-methylphenyl)propyl]-3-phenylbutanamide
CID 26006891
ethyl 2,2-dichloro-2-(4-methylphenyl)acetate
CID 54230467
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
ethyl 3-[2-(4-methylphenyl)hydrazinyl]-3-oxopropanoate
CID 91299813
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320
ethyl 4-[methyl-[(4-methylphenyl)methyl]amino]-3-oxobutanoate
CID 63898313
ethyl (E)-2,2-difluoro-4-(4-methylphenyl)but-3-enoate
CID 132937364
ethyl 2,3-dihydroxy-2-(4-methylphenyl)butanoate
CID 141091665
1,1,1-trifluoro-2-(4-methylphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol
CID 166447697
triethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate
CID 50916041

Frequently Asked Questions

What is the IUPAC name of ethyl 6,6,6-trifluoro-5-hydroxy-5-(4-methylphenyl)-3-oxohexanoate?
The IUPAC name of ethyl 6,6,6-trifluoro-5-hydroxy-5-(4-methylphenyl)-3-oxohexanoate (CID 134471715) is ethyl 6,6,6-trifluoro-5-hydroxy-5-(4-methylphenyl)-3-oxohexanoate.
What is the SMILES notation for ethyl 6,6,6-trifluoro-5-hydroxy-5-(4-methylphenyl)-3-oxohexanoate?
The canonical SMILES for ethyl 6,6,6-trifluoro-5-hydroxy-5-(4-methylphenyl)-3-oxohexanoate is CCOC(=O)CC(=O)CC(O)(c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of ethyl 6,6,6-trifluoro-5-hydroxy-5-(4-methylphenyl)-3-oxohexanoate?
The InChIKey is NPOJGKABUACRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O4/c1-3-22-13(20)8-12(19)9-14(21,15(16,17)18)11-6-4-10(2)5-7-11/h4-7,21H,3,8-9H2,1-2H3.
What are the key properties of ethyl 6,6,6-trifluoro-5-hydroxy-5-(4-methylphenyl)-3-oxohexanoate?
ethyl 6,6,6-trifluoro-5-hydroxy-5-(4-methylphenyl)-3-oxohexanoate has a molecular weight of 318.29 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6,6-trifluoro-5-hydroxy-5-(4-methylphenyl)-3-oxohexanoate is sourced from PubChem (CID 134471715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).