tridec-2-ynyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

C21H23F15O2 — CID 91691561

IUPACtridec-2-ynyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESCCCCCCCCCCC#CCOC(=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/C21H23F15O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-38-14(37)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)36/h2-10,13H2,1H3
InChIKeyGVXWEJCIBRQRKO-UHFFFAOYSA-N
MW592.38 g/mol
LogP8.44
Rot. Bonds15

About tridec-2-ynyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

tridec-2-ynyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (PubChem CID 91691561) has the molecular formula C21H23F15O2 and a molecular weight of 592.38 g/mol. Its IUPAC name is tridec-2-ynyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.

Molecular Properties

Compound Nametridec-2-ynyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
PubChem CID91691561
Molecular FormulaC21H23F15O2
Molecular Weight592.38 g/mol
Exact Mass592.15
IUPAC Nametridec-2-ynyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESCCCCCCCCCCC#CCOC(=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/C21H23F15O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-38-14(37)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)36/h2-10,13H2,1H3
InChIKeyGVXWEJCIBRQRKO-UHFFFAOYSA-N
XLogP8.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.38
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Octanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-, ethyl ester
CID 76555
Ethyl perfluorononan-1-oate
CID 121681
Octadecyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 537298
Heptadecafluorononanoic acid, propyl ester
CID 2748478
Butyl perfluorooctanoate
CID 2778841
Ethyl 3-(perfluorohexyl)propanoate
CID 11761588
Heptadecafluorononanoic acid, butyl ester
CID 14473827
Tetracosyl heptafluorobutyrate
CID 91692905
Pentanoic acid, 2,2,3,3,4,4,5,5-octafluoro-, octyl ester
CID 3085851
8:2 Fluorotelomer stearate monoester
CID 3625095
Hexadecyl heptafluorobutanoate
CID 525380
Tetradecyl heptafluorobutanoate
CID 525563

Frequently Asked Questions

What is the IUPAC name of tridec-2-ynyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The IUPAC name of tridec-2-ynyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (CID 91691561) is tridec-2-ynyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.
What is the SMILES notation for tridec-2-ynyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The canonical SMILES for tridec-2-ynyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is CCCCCCCCCCC#CCOC(=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 tridec-2-ynyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The InChIKey is GVXWEJCIBRQRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F15O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-38-14(37)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)36/h2-10,13H2,1H3.
What are the key properties of tridec-2-ynyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
tridec-2-ynyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate has a molecular weight of 592.38 g/mol, XLogP of 8.44, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridec-2-ynyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is sourced from PubChem (CID 91691561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).