ethyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)non-8-enoate

C18H25F9O2 — CID 12015793

IUPACethyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)non-8-enoate
SMILESC=CCCCCCC(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C18H25F9O2/c1-3-5-6-7-8-10-13(14(28)29-4-2)11-9-12-15(19,20)16(21,22)17(23,24)18(25,26)27/h3,13H,1,4-12H2,2H3
InChIKeyMWQHJWYCBUAHNE-UHFFFAOYSA-N
MW444.38 g/mol
LogP6.94
Rot. Bonds14

About ethyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)non-8-enoate

ethyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)non-8-enoate (PubChem CID 12015793) has the molecular formula C18H25F9O2 and a molecular weight of 444.38 g/mol. Its IUPAC name is ethyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)non-8-enoate.

Molecular Properties

Compound Nameethyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)non-8-enoate
PubChem CID12015793
Molecular FormulaC18H25F9O2
Molecular Weight444.38 g/mol
Exact Mass444.17
IUPAC Nameethyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)non-8-enoate
SMILESC=CCCCCCC(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C18H25F9O2/c1-3-5-6-7-8-10-13(14(28)29-4-2)11-9-12-15(19,20)16(21,22)17(23,24)18(25,26)27/h3,13H,1,4-12H2,2H3
InChIKeyMWQHJWYCBUAHNE-UHFFFAOYSA-N
XLogP6.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.38
LogP ≤ 56.94
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-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)non-8-enoate?
The IUPAC name of ethyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)non-8-enoate (CID 12015793) is ethyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)non-8-enoate.
What is the SMILES notation for ethyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)non-8-enoate?
The canonical SMILES for ethyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)non-8-enoate is C=CCCCCCC(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)non-8-enoate?
The InChIKey is MWQHJWYCBUAHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F9O2/c1-3-5-6-7-8-10-13(14(28)29-4-2)11-9-12-15(19,20)16(21,22)17(23,24)18(25,26)27/h3,13H,1,4-12H2,2H3.
What are the key properties of ethyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)non-8-enoate?
ethyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)non-8-enoate has a molecular weight of 444.38 g/mol, XLogP of 6.94, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)non-8-enoate is sourced from PubChem (CID 12015793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).