(9E,13E)-9,14-bis(trifluoromethyl)docosa-9,13-diene

C24H40F6 — CID 14665882

IUPAC(9E,13E)-9,14-bis(trifluoromethyl)docosa-9,13-diene
SMILESCCCCCCCC/C(=C\CC/C=C(\CCCCCCCC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H40F6/c1-3-5-7-9-11-13-17-21(23(25,26)27)19-15-16-20-22(24(28,29)30)18-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/b21-19+,22-20+
InChIKeyBHYVMGCRZVTFGI-FLFKKZLDSA-N
MW442.57 g/mol
LogP10.25
Rot. Bonds17

About (9E,13E)-9,14-bis(trifluoromethyl)docosa-9,13-diene

(9E,13E)-9,14-bis(trifluoromethyl)docosa-9,13-diene (PubChem CID 14665882) has the molecular formula C24H40F6 and a molecular weight of 442.57 g/mol. Its IUPAC name is (9E,13E)-9,14-bis(trifluoromethyl)docosa-9,13-diene.

Molecular Properties

Compound Name(9E,13E)-9,14-bis(trifluoromethyl)docosa-9,13-diene
PubChem CID14665882
Molecular FormulaC24H40F6
Molecular Weight442.57 g/mol
Exact Mass442.30
IUPAC Name(9E,13E)-9,14-bis(trifluoromethyl)docosa-9,13-diene
SMILESCCCCCCCC/C(=C\CC/C=C(\CCCCCCCC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H40F6/c1-3-5-7-9-11-13-17-21(23(25,26)27)19-15-16-20-22(24(28,29)30)18-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/b21-19+,22-20+
InChIKeyBHYVMGCRZVTFGI-FLFKKZLDSA-N
XLogP10.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.57
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (9E,13E)-9,14-bis(trifluoromethyl)docosa-9,13-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Trisnorsqualene difluoromethylidene
CID 15119643
8-Heptadecene, 9-octyl-
CID 292287
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorohexadec-7-ene
CID 2776160
(7E)-1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorohexadec-7-ene
CID 5708691
(7E)-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-Heptadecafluorohexadec-7-ene
CID 12820302
1,1,1,2,2,3,3,4,4-Nonafluorohexadec-5-ene
CID 54256796
5,5,6,6,7,7,8,8,8-Nonafluoro-2-methyloct-2-ene
CID 71331659
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorohexacos-9-ene
CID 72373295
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-9-octadecene
CID 6450040
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorooctadec-7-ene
CID 14364457
(9E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoroicos-9-ene
CID 14400498
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluorooctacos-13-ene
CID 75210778

Frequently Asked Questions

What is the IUPAC name of (9E,13E)-9,14-bis(trifluoromethyl)docosa-9,13-diene?
The IUPAC name of (9E,13E)-9,14-bis(trifluoromethyl)docosa-9,13-diene (CID 14665882) is (9E,13E)-9,14-bis(trifluoromethyl)docosa-9,13-diene.
What is the SMILES notation for (9E,13E)-9,14-bis(trifluoromethyl)docosa-9,13-diene?
The canonical SMILES for (9E,13E)-9,14-bis(trifluoromethyl)docosa-9,13-diene is CCCCCCCC/C(=C\CC/C=C(\CCCCCCCC)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (9E,13E)-9,14-bis(trifluoromethyl)docosa-9,13-diene?
The InChIKey is BHYVMGCRZVTFGI-FLFKKZLDSA-N. The full InChI is InChI=1S/C24H40F6/c1-3-5-7-9-11-13-17-21(23(25,26)27)19-15-16-20-22(24(28,29)30)18-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/b21-19+,22-20+.
What are the key properties of (9E,13E)-9,14-bis(trifluoromethyl)docosa-9,13-diene?
(9E,13E)-9,14-bis(trifluoromethyl)docosa-9,13-diene has a molecular weight of 442.57 g/mol, XLogP of 10.25, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,13E)-9,14-bis(trifluoromethyl)docosa-9,13-diene is sourced from PubChem (CID 14665882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).