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

C28H31F25 — CID 75210778

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluorooctacos-13-ene
SMILESCCCCCCCCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H31F25/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(29,30)18(31,32)19(33,34)20(35,36)21(37,38)22(39,40)23(41,42)24(43,44)25(45,46)26(47,48)27(49,50)28(51,52)53/h15-16H,2-14H2,1H3
InChIKeyLBVDHZOJOFOXJM-UHFFFAOYSA-N
MW842.51 g/mol
LogP14.18
Rot. Bonds24

About 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

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 (PubChem CID 75210778) has the molecular formula C28H31F25 and a molecular weight of 842.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluorooctacos-13-ene
PubChem CID75210778
Molecular FormulaC28H31F25
Molecular Weight842.51 g/mol
Exact Mass842.20
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluorooctacos-13-ene
SMILESCCCCCCCCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H31F25/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(29,30)18(31,32)19(33,34)20(35,36)21(37,38)22(39,40)23(41,42)24(43,44)25(45,46)26(47,48)27(49,50)28(51,52)53/h15-16H,2-14H2,1H3
InChIKeyLBVDHZOJOFOXJM-UHFFFAOYSA-N
XLogP14.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.51
LogP ≤ 514.18
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)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 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?
The InChIKey is LBVDHZOJOFOXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F25/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(29,30)18(31,32)19(33,34)20(35,36)21(37,38)22(39,40)23(41,42)24(43,44)25(45,46)26(47,48)27(49,50)28(51,52)53/h15-16H,2-14H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 842.51 g/mol, XLogP of 14.18, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 75210778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).