ethyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate

C20H33F5O2 — CID 18546272

IUPACethyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate
SMILESC=CCCCCCCC(CCCCCCC(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C20H33F5O2/c1-3-5-6-7-8-11-14-17(18(26)27-4-2)15-12-9-10-13-16-19(21,22)20(23,24)25/h3,17H,1,4-16H2,2H3
InChIKeyMJHNYFNQQHZFLS-UHFFFAOYSA-N
MW400.47 g/mol
LogP7.23
Rot. Bonds16

About ethyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate

ethyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate (PubChem CID 18546272) has the molecular formula C20H33F5O2 and a molecular weight of 400.47 g/mol. Its IUPAC name is ethyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate.

Molecular Properties

Compound Nameethyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate
PubChem CID18546272
Molecular FormulaC20H33F5O2
Molecular Weight400.47 g/mol
Exact Mass400.24
IUPAC Nameethyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate
SMILESC=CCCCCCCC(CCCCCCC(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C20H33F5O2/c1-3-5-6-7-8-11-14-17(18(26)27-4-2)15-12-9-10-13-16-19(21,22)20(23,24)25/h3,17H,1,4-16H2,2H3
InChIKeyMJHNYFNQQHZFLS-UHFFFAOYSA-N
XLogP7.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate?
The IUPAC name of ethyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate (CID 18546272) is ethyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate.
What is the SMILES notation for ethyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate?
The canonical SMILES for ethyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate is C=CCCCCCCC(CCCCCCC(F)(F)C(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate?
The InChIKey is MJHNYFNQQHZFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F5O2/c1-3-5-6-7-8-11-14-17(18(26)27-4-2)15-12-9-10-13-16-19(21,22)20(23,24)25/h3,17H,1,4-16H2,2H3.
What are the key properties of ethyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate?
ethyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate has a molecular weight of 400.47 g/mol, XLogP of 7.23, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate is sourced from PubChem (CID 18546272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).