ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)non-8-enoate

C17H23F9O2 — CID 12048018

IUPACethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)non-8-enoate
SMILESC=CCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C17H23F9O2/c1-3-5-6-7-8-9-12(13(27)28-4-2)10-11-14(18,19)15(20,21)16(22,23)17(24,25)26/h3,12H,1,4-11H2,2H3
InChIKeyHSUHSTZCIBYYHE-UHFFFAOYSA-N
MW430.35 g/mol
LogP6.55
Rot. Bonds13

About ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)non-8-enoate

ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)non-8-enoate (PubChem CID 12048018) has the molecular formula C17H23F9O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)non-8-enoate.

Molecular Properties

Compound Nameethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)non-8-enoate
PubChem CID12048018
Molecular FormulaC17H23F9O2
Molecular Weight430.35 g/mol
Exact Mass430.16
IUPAC Nameethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)non-8-enoate
SMILESC=CCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C17H23F9O2/c1-3-5-6-7-8-9-12(13(27)28-4-2)10-11-14(18,19)15(20,21)16(22,23)17(24,25)26/h3,12H,1,4-11H2,2H3
InChIKeyHSUHSTZCIBYYHE-UHFFFAOYSA-N
XLogP6.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.35
LogP ≤ 56.55
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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)non-8-enoate?
The IUPAC name of ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)non-8-enoate (CID 12048018) is ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)non-8-enoate.
What is the SMILES notation for ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)non-8-enoate?
The canonical SMILES for ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)non-8-enoate is C=CCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)non-8-enoate?
The InChIKey is HSUHSTZCIBYYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F9O2/c1-3-5-6-7-8-9-12(13(27)28-4-2)10-11-14(18,19)15(20,21)16(22,23)17(24,25)26/h3,12H,1,4-11H2,2H3.
What are the key properties of ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)non-8-enoate?
ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)non-8-enoate has a molecular weight of 430.35 g/mol, XLogP of 6.55, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)non-8-enoate is sourced from PubChem (CID 12048018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).