ethyl 4,6,6-trichloro-7,7,8,8,8-pentafluoro-3,3-dimethyloctanoate

C12H16Cl3F5O2 — CID 13020518

IUPACethyl 4,6,6-trichloro-7,7,8,8,8-pentafluoro-3,3-dimethyloctanoate
SMILESCCOC(=O)CC(C)(C)C(Cl)CC(Cl)(Cl)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H16Cl3F5O2/c1-4-22-8(21)6-9(2,3)7(13)5-10(14,15)11(16,17)12(18,19)20/h7H,4-6H2,1-3H3
InChIKeyGVLUJJPLJUWHIM-UHFFFAOYSA-N
MW393.61 g/mol
LogP5.33
Rot. Bonds7

About ethyl 4,6,6-trichloro-7,7,8,8,8-pentafluoro-3,3-dimethyloctanoate

ethyl 4,6,6-trichloro-7,7,8,8,8-pentafluoro-3,3-dimethyloctanoate (PubChem CID 13020518) has the molecular formula C12H16Cl3F5O2 and a molecular weight of 393.61 g/mol. Its IUPAC name is ethyl 4,6,6-trichloro-7,7,8,8,8-pentafluoro-3,3-dimethyloctanoate.

Molecular Properties

Compound Nameethyl 4,6,6-trichloro-7,7,8,8,8-pentafluoro-3,3-dimethyloctanoate
PubChem CID13020518
Molecular FormulaC12H16Cl3F5O2
Molecular Weight393.61 g/mol
Exact Mass392.01
IUPAC Nameethyl 4,6,6-trichloro-7,7,8,8,8-pentafluoro-3,3-dimethyloctanoate
SMILESCCOC(=O)CC(C)(C)C(Cl)CC(Cl)(Cl)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H16Cl3F5O2/c1-4-22-8(21)6-9(2,3)7(13)5-10(14,15)11(16,17)12(18,19)20/h7H,4-6H2,1-3H3
InChIKeyGVLUJJPLJUWHIM-UHFFFAOYSA-N
XLogP5.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.61
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,6,6-trichloro-7,7,8,8,8-pentafluoro-3,3-dimethyloctanoate?
The IUPAC name of ethyl 4,6,6-trichloro-7,7,8,8,8-pentafluoro-3,3-dimethyloctanoate (CID 13020518) is ethyl 4,6,6-trichloro-7,7,8,8,8-pentafluoro-3,3-dimethyloctanoate.
What is the SMILES notation for ethyl 4,6,6-trichloro-7,7,8,8,8-pentafluoro-3,3-dimethyloctanoate?
The canonical SMILES for ethyl 4,6,6-trichloro-7,7,8,8,8-pentafluoro-3,3-dimethyloctanoate is CCOC(=O)CC(C)(C)C(Cl)CC(Cl)(Cl)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 4,6,6-trichloro-7,7,8,8,8-pentafluoro-3,3-dimethyloctanoate?
The InChIKey is GVLUJJPLJUWHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl3F5O2/c1-4-22-8(21)6-9(2,3)7(13)5-10(14,15)11(16,17)12(18,19)20/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 4,6,6-trichloro-7,7,8,8,8-pentafluoro-3,3-dimethyloctanoate?
ethyl 4,6,6-trichloro-7,7,8,8,8-pentafluoro-3,3-dimethyloctanoate has a molecular weight of 393.61 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6,6-trichloro-7,7,8,8,8-pentafluoro-3,3-dimethyloctanoate is sourced from PubChem (CID 13020518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).