[(E)-undec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

C19H21F15O2 — CID 91693060

IUPAC[(E)-undec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESCCCCCCCC/C=C/COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H21F15O2/c1-2-3-4-5-6-7-8-9-10-11-36-12(35)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h9-10H,2-8,11H2,1H3/b10-9+
InChIKeyKWQWVJBGFXFMEX-MDZDMXLPSA-N
MW566.35 g/mol
LogP8.21
Rot. Bonds15

About [(E)-undec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

[(E)-undec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (PubChem CID 91693060) has the molecular formula C19H21F15O2 and a molecular weight of 566.35 g/mol. Its IUPAC name is [(E)-undec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.

Molecular Properties

Compound Name[(E)-undec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
PubChem CID91693060
Molecular FormulaC19H21F15O2
Molecular Weight566.35 g/mol
Exact Mass566.13
IUPAC Name[(E)-undec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESCCCCCCCC/C=C/COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H21F15O2/c1-2-3-4-5-6-7-8-9-10-11-36-12(35)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h9-10H,2-8,11H2,1H3/b10-9+
InChIKeyKWQWVJBGFXFMEX-MDZDMXLPSA-N
XLogP8.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.35
LogP ≤ 58.21
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 [(E)-undec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The IUPAC name of [(E)-undec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (CID 91693060) is [(E)-undec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.
What is the SMILES notation for [(E)-undec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The canonical SMILES for [(E)-undec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is CCCCCCCC/C=C/COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [(E)-undec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The InChIKey is KWQWVJBGFXFMEX-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H21F15O2/c1-2-3-4-5-6-7-8-9-10-11-36-12(35)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h9-10H,2-8,11H2,1H3/b10-9+.
What are the key properties of [(E)-undec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
[(E)-undec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate has a molecular weight of 566.35 g/mol, XLogP of 8.21, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-undec-2-enyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is sourced from PubChem (CID 91693060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).