1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorodocos-7-ene

C22H31F13 — CID 138396326

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorodocos-7-ene
SMILESCCCCCCCCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H31F13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h15-16H,2-14H2,1H3
InChIKeyQUYYHUUEEGLAJK-UHFFFAOYSA-N
MW542.46 g/mol
LogP10.37
Rot. Bonds18

About 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorodocos-7-ene

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorodocos-7-ene (PubChem CID 138396326) has the molecular formula C22H31F13 and a molecular weight of 542.46 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorodocos-7-ene.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorodocos-7-ene
PubChem CID138396326
Molecular FormulaC22H31F13
Molecular Weight542.46 g/mol
Exact Mass542.22
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorodocos-7-ene
SMILESCCCCCCCCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H31F13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h15-16H,2-14H2,1H3
InChIKeyQUYYHUUEEGLAJK-UHFFFAOYSA-N
XLogP10.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.46
LogP ≤ 510.37
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-tridecafluorodocos-7-ene?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorodocos-7-ene (CID 138396326) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorodocos-7-ene.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorodocos-7-ene?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorodocos-7-ene is CCCCCCCCCCCCCCC=CC(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-tridecafluorodocos-7-ene?
The InChIKey is QUYYHUUEEGLAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h15-16H,2-14H2,1H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorodocos-7-ene?
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorodocos-7-ene has a molecular weight of 542.46 g/mol, XLogP of 10.37, 18 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-tridecafluorodocos-7-ene is sourced from PubChem (CID 138396326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).