ethyl 2-acetyl-10,10,10-trifluorodecanoate

C14H23F3O3 — CID 23560345

IUPACethyl 2-acetyl-10,10,10-trifluorodecanoate
SMILESCCOC(=O)C(CCCCCCCC(F)(F)F)C(C)=O
InChIInChI=1S/C14H23F3O3/c1-3-20-13(19)12(11(2)18)9-7-5-4-6-8-10-14(15,16)17/h12H,3-10H2,1-2H3
InChIKeyBPDWIADXYKMSEX-UHFFFAOYSA-N
MW296.33 g/mol
LogP4.05
Rot. Bonds10

About ethyl 2-acetyl-10,10,10-trifluorodecanoate

ethyl 2-acetyl-10,10,10-trifluorodecanoate (PubChem CID 23560345) has the molecular formula C14H23F3O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is ethyl 2-acetyl-10,10,10-trifluorodecanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-10,10,10-trifluorodecanoate
PubChem CID23560345
Molecular FormulaC14H23F3O3
Molecular Weight296.33 g/mol
Exact Mass296.16
IUPAC Nameethyl 2-acetyl-10,10,10-trifluorodecanoate
SMILESCCOC(=O)C(CCCCCCCC(F)(F)F)C(C)=O
InChIInChI=1S/C14H23F3O3/c1-3-20-13(19)12(11(2)18)9-7-5-4-6-8-10-14(15,16)17/h12H,3-10H2,1-2H3
InChIKeyBPDWIADXYKMSEX-UHFFFAOYSA-N
XLogP4.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-acetyloctanoate
CID 121790
Ethyl 5-methyl-2-oxocyclohexane-1-carboxylate
CID 458119
Heptanoic acid, 2-acetyl-, ethyl ester
CID 91162
Ethyl 2-oxocyclooctane-1-carboxylate
CID 227421
Ethyl 3-cyclohexyl-3-oxopropanoate
CID 266327
Ethyl 2-oxocycloheptane-1-carboxylate
CID 279795
2(3H)-Furanone, 3-acetyl-5-butyldihydro-
CID 3084764
Ethyl 2-acetylnonanoate
CID 98975
Tridecyl Stearoyl Stearate
CID 87208535
Ethyl 3-cyclopentyl-3-oxopropanoate
CID 11159709
Ethyl 3-methyl-2-oxocyclohexane-1-carboxylate
CID 12368134
Ethyl 6-methyl-3-oxoheptanoate
CID 15734035

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-10,10,10-trifluorodecanoate?
The IUPAC name of ethyl 2-acetyl-10,10,10-trifluorodecanoate (CID 23560345) is ethyl 2-acetyl-10,10,10-trifluorodecanoate.
What is the SMILES notation for ethyl 2-acetyl-10,10,10-trifluorodecanoate?
The canonical SMILES for ethyl 2-acetyl-10,10,10-trifluorodecanoate is CCOC(=O)C(CCCCCCCC(F)(F)F)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-10,10,10-trifluorodecanoate?
The InChIKey is BPDWIADXYKMSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3O3/c1-3-20-13(19)12(11(2)18)9-7-5-4-6-8-10-14(15,16)17/h12H,3-10H2,1-2H3.
What are the key properties of ethyl 2-acetyl-10,10,10-trifluorodecanoate?
ethyl 2-acetyl-10,10,10-trifluorodecanoate has a molecular weight of 296.33 g/mol, XLogP of 4.05, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-10,10,10-trifluorodecanoate is sourced from PubChem (CID 23560345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).