4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-methyl-12-(trifluoromethyl)tridec-1-ene

C15H7F23 — CID 12045646

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-methyl-12-(trifluoromethyl)tridec-1-ene
SMILESC=C(C)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)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H7F23/c1-4(2)3-5(16,17)7(19,20)9(23,24)11(27,28)13(31,32)12(29,30)10(25,26)8(21,22)6(18,14(33,34)35)15(36,37)38/h1,3H2,2H3
InChIKeyDCCYWBKLLIIRPG-UHFFFAOYSA-N
MW624.17 g/mol
LogP8.87
Rot. Bonds10

About 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-methyl-12-(trifluoromethyl)tridec-1-ene

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-methyl-12-(trifluoromethyl)tridec-1-ene (PubChem CID 12045646) has the molecular formula C15H7F23 and a molecular weight of 624.17 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-methyl-12-(trifluoromethyl)tridec-1-ene.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-methyl-12-(trifluoromethyl)tridec-1-ene
PubChem CID12045646
Molecular FormulaC15H7F23
Molecular Weight624.17 g/mol
Exact Mass624.02
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-methyl-12-(trifluoromethyl)tridec-1-ene
SMILESC=C(C)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)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H7F23/c1-4(2)3-5(16,17)7(19,20)9(23,24)11(27,28)13(31,32)12(29,30)10(25,26)8(21,22)6(18,14(33,34)35)15(36,37)38/h1,3H2,2H3
InChIKeyDCCYWBKLLIIRPG-UHFFFAOYSA-N
XLogP8.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.17
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-methyl-12-(trifluoromethyl)tridec-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-methyl-12-(trifluoromethyl)tridec-1-ene?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-methyl-12-(trifluoromethyl)tridec-1-ene (CID 12045646) is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-methyl-12-(trifluoromethyl)tridec-1-ene.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-methyl-12-(trifluoromethyl)tridec-1-ene?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-methyl-12-(trifluoromethyl)tridec-1-ene is C=C(C)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)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-methyl-12-(trifluoromethyl)tridec-1-ene?
The InChIKey is DCCYWBKLLIIRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F23/c1-4(2)3-5(16,17)7(19,20)9(23,24)11(27,28)13(31,32)12(29,30)10(25,26)8(21,22)6(18,14(33,34)35)15(36,37)38/h1,3H2,2H3.
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-methyl-12-(trifluoromethyl)tridec-1-ene?
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-methyl-12-(trifluoromethyl)tridec-1-ene has a molecular weight of 624.17 g/mol, XLogP of 8.87, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-methyl-12-(trifluoromethyl)tridec-1-ene is sourced from PubChem (CID 12045646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).