(E)-8-ethynyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-ene

C16H15F13 — CID 10766125

IUPAC(E)-8-ethynyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-ene
SMILESC#C/C(=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCCCC
InChIInChI=1S/C16H15F13/c1-3-5-6-7-8-10(4-2)9-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2,9H,3,5-8H2,1H3/b10-9-
InChIKeyALMJLUNCMXACLN-KTKRTIGZSA-N
MW454.27 g/mol
LogP7.26
Rot. Bonds10

About (E)-8-ethynyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-ene

(E)-8-ethynyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-ene (PubChem CID 10766125) has the molecular formula C16H15F13 and a molecular weight of 454.27 g/mol. Its IUPAC name is (E)-8-ethynyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-ene.

Molecular Properties

Compound Name(E)-8-ethynyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-ene
PubChem CID10766125
Molecular FormulaC16H15F13
Molecular Weight454.27 g/mol
Exact Mass454.10
IUPAC Name(E)-8-ethynyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-ene
SMILESC#C/C(=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCCCC
InChIInChI=1S/C16H15F13/c1-3-5-6-7-8-10(4-2)9-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2,9H,3,5-8H2,1H3/b10-9-
InChIKeyALMJLUNCMXACLN-KTKRTIGZSA-N
XLogP7.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.27
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (E)-8-ethynyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-ene with MolForge

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Related Compounds

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1-(1,1-Difluoroprop-2-ynyl)cyclohexene
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6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Heptadecafluoro-3-methyltridec-2-ene
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5,5,6,6,7,7,8,8,9,9,9-Undecafluoro-3-methylnon-2-ene
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CID 141205616
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6,6,7,7,8,8,9,9,10,10,11,11,11-Tridecafluoro-3-methylundec-2-ene
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6,6,7,7,8,8,9,9,9-Nonafluoro-3-methylnon-2-ene
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(3E,10E)-3-(fluoromethyl)-7,10-dimethyl-5-(trifluoromethyl)tetradeca-3,10-dien-1,13-diyne
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3-Ethyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadec-2-ene
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6,6,7,7,8,8,9,9,10,10,10-Undecafluoro-3-methyldec-2-ene
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Frequently Asked Questions

What is the IUPAC name of (E)-8-ethynyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-ene?
The IUPAC name of (E)-8-ethynyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-ene (CID 10766125) is (E)-8-ethynyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-ene.
What is the SMILES notation for (E)-8-ethynyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-ene?
The canonical SMILES for (E)-8-ethynyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-ene is C#C/C(=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCCCC.
What is the InChIKey of (E)-8-ethynyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-ene?
The InChIKey is ALMJLUNCMXACLN-KTKRTIGZSA-N. The full InChI is InChI=1S/C16H15F13/c1-3-5-6-7-8-10(4-2)9-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2,9H,3,5-8H2,1H3/b10-9-.
What are the key properties of (E)-8-ethynyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-ene?
(E)-8-ethynyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-ene has a molecular weight of 454.27 g/mol, XLogP of 7.26, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-ethynyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-ene is sourced from PubChem (CID 10766125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).