2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C25H32F12O2 — CID 139714173

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C25H32F12O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(38)39-18-21(28,29)23(32,33)25(36,37)24(34,35)22(30,31)20(26)27/h3-4,6-7,9-10,20H,2,5,8,11-18H2,1H3/b4-3-,7-6-,10-9-
InChIKeyOVFRGOVZAUIONB-PDBXOOCHSA-N
MW592.51 g/mol
LogP9.56
Rot. Bonds20

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 139714173) has the molecular formula C25H32F12O2 and a molecular weight of 592.51 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID139714173
Molecular FormulaC25H32F12O2
Molecular Weight592.51 g/mol
Exact Mass592.22
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C25H32F12O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(38)39-18-21(28,29)23(32,33)25(36,37)24(34,35)22(30,31)20(26)27/h3-4,6-7,9-10,20H,2,5,8,11-18H2,1H3/b4-3-,7-6-,10-9-
InChIKeyOVFRGOVZAUIONB-PDBXOOCHSA-N
XLogP9.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.51
LogP ≤ 59.56
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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Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate
CID 19775989
1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91697834
2-sulfanylpropyl (9E,12E,15E)-octadeca-9,12,15-trienoate
CID 142700306
ethyl (6Z,12Z,15Z)-octadeca-6,12,15-trienoate
CID 142071444
[2-hydroxy-2-(octanoyloxymethyl)-3-oxoicosa-11,14,17-trienyl] octanoate
CID 90916326
3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155253579
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933
[(9E,12E)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 91750337
26-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhexacosanoic acid
CID 166098251
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 101068200
24-methylpentacosyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 166097941

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 139714173) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is OVFRGOVZAUIONB-PDBXOOCHSA-N. The full InChI is InChI=1S/C25H32F12O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(38)39-18-21(28,29)23(32,33)25(36,37)24(34,35)22(30,31)20(26)27/h3-4,6-7,9-10,20H,2,5,8,11-18H2,1H3/b4-3-,7-6-,10-9-.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 592.51 g/mol, XLogP of 9.56, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 139714173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).