(E)-1,1,1-trifluorododec-5-en-3-yn-2-one

C12H15F3O — CID 10585656

IUPAC(E)-1,1,1-trifluorododec-5-en-3-yn-2-one
SMILESCCCCCC/C=C/C#CC(=O)C(F)(F)F
InChIInChI=1S/C12H15F3O/c1-2-3-4-5-6-7-8-9-10-11(16)12(13,14)15/h7-8H,2-6H2,1H3/b8-7+
InChIKeyUTMIWPVKTSBPMF-BQYQJAHWSA-N
MW232.24 g/mol
LogP3.65
Rot. Bonds5

About (E)-1,1,1-trifluorododec-5-en-3-yn-2-one

(E)-1,1,1-trifluorododec-5-en-3-yn-2-one (PubChem CID 10585656) has the molecular formula C12H15F3O and a molecular weight of 232.24 g/mol. Its IUPAC name is (E)-1,1,1-trifluorododec-5-en-3-yn-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluorododec-5-en-3-yn-2-one
PubChem CID10585656
Molecular FormulaC12H15F3O
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Name(E)-1,1,1-trifluorododec-5-en-3-yn-2-one
SMILESCCCCCC/C=C/C#CC(=O)C(F)(F)F
InChIInChI=1S/C12H15F3O/c1-2-3-4-5-6-7-8-9-10-11(16)12(13,14)15/h7-8H,2-6H2,1H3/b8-7+
InChIKeyUTMIWPVKTSBPMF-BQYQJAHWSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoronon-3-en-2-one
CID 91436978
(4E,6E,8Z)-icosa-4,6,8-trien-2-ynoic acid
CID 88835250
ethyl (E)-non-4-en-2-ynoate
CID 134989580
(Z)-heptadec-8-en-6-yne
CID 101260338
carbonic acid;(Z)-octadec-9-ene
CID 87599003
2-chloro-2,2-difluoroacetic acid;(Z)-dodec-5-ene
CID 175076424
gold;non-3-en-2-one
CID 159452579
non-2-enoyl fluoride
CID 85320706
trimethyl-[(E)-tetradec-3-en-1-ynyl]silane
CID 14615393
(Z)-hexadec-9-en-7-yn-6-ol
CID 59125733
acetic acid;(E)-tetradec-7-ene
CID 174697247
[(Z)-dec-4-enyl] 2,2,2-trifluoroacetate
CID 91691240

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluorododec-5-en-3-yn-2-one?
The IUPAC name of (E)-1,1,1-trifluorododec-5-en-3-yn-2-one (CID 10585656) is (E)-1,1,1-trifluorododec-5-en-3-yn-2-one.
What is the SMILES notation for (E)-1,1,1-trifluorododec-5-en-3-yn-2-one?
The canonical SMILES for (E)-1,1,1-trifluorododec-5-en-3-yn-2-one is CCCCCC/C=C/C#CC(=O)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluorododec-5-en-3-yn-2-one?
The InChIKey is UTMIWPVKTSBPMF-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H15F3O/c1-2-3-4-5-6-7-8-9-10-11(16)12(13,14)15/h7-8H,2-6H2,1H3/b8-7+.
What are the key properties of (E)-1,1,1-trifluorododec-5-en-3-yn-2-one?
(E)-1,1,1-trifluorododec-5-en-3-yn-2-one has a molecular weight of 232.24 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluorododec-5-en-3-yn-2-one is sourced from PubChem (CID 10585656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).