1-O-(3,4-dimethylphenyl) 5-O-ethyl 2,2,3,3,4,4-hexafluoropentanedioate

C15H14F6O4 — CID 6422528

IUPAC1-O-(3,4-dimethylphenyl) 5-O-ethyl 2,2,3,3,4,4-hexafluoropentanedioate
SMILESCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)Oc1ccc(C)c(C)c1
InChIInChI=1S/C15H14F6O4/c1-4-24-11(22)13(16,17)15(20,21)14(18,19)12(23)25-10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3
InChIKeyHJVUIYPFIXOEMZ-UHFFFAOYSA-N
MW372.26 g/mol
LogP3.68
Rot. Bonds6

About 1-O-(3,4-dimethylphenyl) 5-O-ethyl 2,2,3,3,4,4-hexafluoropentanedioate

1-O-(3,4-dimethylphenyl) 5-O-ethyl 2,2,3,3,4,4-hexafluoropentanedioate (PubChem CID 6422528) has the molecular formula C15H14F6O4 and a molecular weight of 372.26 g/mol. Its IUPAC name is 1-O-(3,4-dimethylphenyl) 5-O-ethyl 2,2,3,3,4,4-hexafluoropentanedioate.

Molecular Properties

Compound Name1-O-(3,4-dimethylphenyl) 5-O-ethyl 2,2,3,3,4,4-hexafluoropentanedioate
PubChem CID6422528
Molecular FormulaC15H14F6O4
Molecular Weight372.26 g/mol
Exact Mass372.08
IUPAC Name1-O-(3,4-dimethylphenyl) 5-O-ethyl 2,2,3,3,4,4-hexafluoropentanedioate
SMILESCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)Oc1ccc(C)c(C)c1
InChIInChI=1S/C15H14F6O4/c1-4-24-11(22)13(16,17)15(20,21)14(18,19)12(23)25-10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3
InChIKeyHJVUIYPFIXOEMZ-UHFFFAOYSA-N
XLogP3.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylphenyl) ethyl carbonate
CID 19704470
(3,4-dimethylphenyl) (2S)-2-amino-2-carbamoyl-3-methylbutanoate
CID 57124307
(3,4-dimethylphenyl) 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
CID 71672563
[3-ethoxy-4-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropanoyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 87666348
(4-bromo-3-methylphenyl) 2,2,2-trifluoroacetate
CID 118797027
ethyl 2-amino-2-cyclopropyl-3-(3,4-dimethylphenoxy)propanoate
CID 63921568
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CID 526468
4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;2,2,2-trifluoroacetic acid
CID 21195895
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
(3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate
CID 91726333
(4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 532392
ethyl 2,2-difluoro-2-(2,4,5-trimethylphenyl)acetate
CID 64985126

Frequently Asked Questions

What is the IUPAC name of 1-O-(3,4-dimethylphenyl) 5-O-ethyl 2,2,3,3,4,4-hexafluoropentanedioate?
The IUPAC name of 1-O-(3,4-dimethylphenyl) 5-O-ethyl 2,2,3,3,4,4-hexafluoropentanedioate (CID 6422528) is 1-O-(3,4-dimethylphenyl) 5-O-ethyl 2,2,3,3,4,4-hexafluoropentanedioate.
What is the SMILES notation for 1-O-(3,4-dimethylphenyl) 5-O-ethyl 2,2,3,3,4,4-hexafluoropentanedioate?
The canonical SMILES for 1-O-(3,4-dimethylphenyl) 5-O-ethyl 2,2,3,3,4,4-hexafluoropentanedioate is CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)Oc1ccc(C)c(C)c1.
What is the InChIKey of 1-O-(3,4-dimethylphenyl) 5-O-ethyl 2,2,3,3,4,4-hexafluoropentanedioate?
The InChIKey is HJVUIYPFIXOEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6O4/c1-4-24-11(22)13(16,17)15(20,21)14(18,19)12(23)25-10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3.
What are the key properties of 1-O-(3,4-dimethylphenyl) 5-O-ethyl 2,2,3,3,4,4-hexafluoropentanedioate?
1-O-(3,4-dimethylphenyl) 5-O-ethyl 2,2,3,3,4,4-hexafluoropentanedioate has a molecular weight of 372.26 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3,4-dimethylphenyl) 5-O-ethyl 2,2,3,3,4,4-hexafluoropentanedioate is sourced from PubChem (CID 6422528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).