(E)-6-(3,3-dimethylbut-1-ynyl)-1,1,1,2,2,3,3,4,4-nonafluorododec-5-ene

C18H23F9 — CID 11292777

IUPAC(E)-6-(3,3-dimethylbut-1-ynyl)-1,1,1,2,2,3,3,4,4-nonafluorododec-5-ene
SMILESCCCCCC/C(C#CC(C)(C)C)=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H23F9/c1-5-6-7-8-9-13(10-11-14(2,3)4)12-15(19,20)16(21,22)17(23,24)18(25,26)27/h12H,5-9H2,1-4H3/b13-12+
InChIKeyOARXQVGKLUEHEZ-OUKQBFOZSA-N
MW410.36 g/mol
LogP7.40
Rot. Bonds8

About (E)-6-(3,3-dimethylbut-1-ynyl)-1,1,1,2,2,3,3,4,4-nonafluorododec-5-ene

(E)-6-(3,3-dimethylbut-1-ynyl)-1,1,1,2,2,3,3,4,4-nonafluorododec-5-ene (PubChem CID 11292777) has the molecular formula C18H23F9 and a molecular weight of 410.36 g/mol. Its IUPAC name is (E)-6-(3,3-dimethylbut-1-ynyl)-1,1,1,2,2,3,3,4,4-nonafluorododec-5-ene.

Molecular Properties

Compound Name(E)-6-(3,3-dimethylbut-1-ynyl)-1,1,1,2,2,3,3,4,4-nonafluorododec-5-ene
PubChem CID11292777
Molecular FormulaC18H23F9
Molecular Weight410.36 g/mol
Exact Mass410.17
IUPAC Name(E)-6-(3,3-dimethylbut-1-ynyl)-1,1,1,2,2,3,3,4,4-nonafluorododec-5-ene
SMILESCCCCCC/C(C#CC(C)(C)C)=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H23F9/c1-5-6-7-8-9-13(10-11-14(2,3)4)12-15(19,20)16(21,22)17(23,24)18(25,26)27/h12H,5-9H2,1-4H3/b13-12+
InChIKeyOARXQVGKLUEHEZ-OUKQBFOZSA-N
XLogP7.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.36
LogP ≤ 57.40
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'}

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Related Compounds

(E)-8-ethynyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradec-7-ene
CID 10766125
trimethyl-[(E)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-hexyldec-3-en-1-ynyl]silane
CID 10768442
7-Butyl-9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadec-7-en-5-yne
CID 88639757
(1E,3E)-4-[(E)-hex-2-en-3-yl]-2-methyl-1-(trifluoromethyl)cycloocta-1,3-dien-6-yne
CID 138480478
CID 141205616
CID 141205616
1-Methyl-4-(4,4,5,5-tetrafluoro-6-methyl-3-methylidenehept-6-en-1-ynyl)cyclohexa-1,3-diene
CID 144809461
1-methyl-4-[(9Z)-3,3,4,4-tetrafluoro-11-methyl-5,8-dimethylidenedodeca-1,9,11-trien-6-yn-2-yl]cyclohexa-1,3-diene
CID 144809549
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
CID 174838842
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-Pentacosafluoro-4-methylhexadec-3-ene
CID 174964186
(8E)-8-(2,2,2-trifluoroethylidene)tridec-6-yne
CID 10563303
trimethyl-[(3E)-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylidene)non-1-ynyl]silane
CID 11293225
(9E,13E)-9,14-bis(trifluoromethyl)docosa-9,13-diene
CID 14665882

Frequently Asked Questions

What is the IUPAC name of (E)-6-(3,3-dimethylbut-1-ynyl)-1,1,1,2,2,3,3,4,4-nonafluorododec-5-ene?
The IUPAC name of (E)-6-(3,3-dimethylbut-1-ynyl)-1,1,1,2,2,3,3,4,4-nonafluorododec-5-ene (CID 11292777) is (E)-6-(3,3-dimethylbut-1-ynyl)-1,1,1,2,2,3,3,4,4-nonafluorododec-5-ene.
What is the SMILES notation for (E)-6-(3,3-dimethylbut-1-ynyl)-1,1,1,2,2,3,3,4,4-nonafluorododec-5-ene?
The canonical SMILES for (E)-6-(3,3-dimethylbut-1-ynyl)-1,1,1,2,2,3,3,4,4-nonafluorododec-5-ene is CCCCCC/C(C#CC(C)(C)C)=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-6-(3,3-dimethylbut-1-ynyl)-1,1,1,2,2,3,3,4,4-nonafluorododec-5-ene?
The InChIKey is OARXQVGKLUEHEZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H23F9/c1-5-6-7-8-9-13(10-11-14(2,3)4)12-15(19,20)16(21,22)17(23,24)18(25,26)27/h12H,5-9H2,1-4H3/b13-12+.
What are the key properties of (E)-6-(3,3-dimethylbut-1-ynyl)-1,1,1,2,2,3,3,4,4-nonafluorododec-5-ene?
(E)-6-(3,3-dimethylbut-1-ynyl)-1,1,1,2,2,3,3,4,4-nonafluorododec-5-ene has a molecular weight of 410.36 g/mol, XLogP of 7.40, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3,3-dimethylbut-1-ynyl)-1,1,1,2,2,3,3,4,4-nonafluorododec-5-ene is sourced from PubChem (CID 11292777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).