ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate

C19H27F9O2 — CID 141040087

IUPACethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate
SMILESCC=CCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C19H27F9O2/c1-3-5-6-7-8-9-10-11-14(15(29)30-4-2)12-13-16(20,21)17(22,23)18(24,25)19(26,27)28/h3,5,14H,4,6-13H2,1-2H3
InChIKeyAHFZVFCUZGEMGQ-UHFFFAOYSA-N
MW458.41 g/mol
LogP7.33
Rot. Bonds14

About ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate

ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate (PubChem CID 141040087) has the molecular formula C19H27F9O2 and a molecular weight of 458.41 g/mol. Its IUPAC name is ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate.

Molecular Properties

Compound Nameethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate
PubChem CID141040087
Molecular FormulaC19H27F9O2
Molecular Weight458.41 g/mol
Exact Mass458.19
IUPAC Nameethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate
SMILESCC=CCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C19H27F9O2/c1-3-5-6-7-8-9-10-11-14(15(29)30-4-2)12-13-16(20,21)17(22,23)18(24,25)19(26,27)28/h3,5,14H,4,6-13H2,1-2H3
InChIKeyAHFZVFCUZGEMGQ-UHFFFAOYSA-N
XLogP7.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.41
LogP ≤ 57.33
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)undec-9-enoate?
The IUPAC name of ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate (CID 141040087) is ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate.
What is the SMILES notation for ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate?
The canonical SMILES for ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate is CC=CCCCCCCC(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)undec-9-enoate?
The InChIKey is AHFZVFCUZGEMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F9O2/c1-3-5-6-7-8-9-10-11-14(15(29)30-4-2)12-13-16(20,21)17(22,23)18(24,25)19(26,27)28/h3,5,14H,4,6-13H2,1-2H3.
What are the key properties of ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate?
ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate has a molecular weight of 458.41 g/mol, XLogP of 7.33, 14 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)undec-9-enoate is sourced from PubChem (CID 141040087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).