1,1,1-trifluoro-2-hydroxy-5-methylhept-2-en-4-one

C8H11F3O2 — CID 153484564

IUPAC1,1,1-trifluoro-2-hydroxy-5-methylhept-2-en-4-one
SMILESCCC(C)C(=O)C=C(O)C(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-3-5(2)6(12)4-7(13)8(9,10)11/h4-5,13H,3H2,1-2H3
InChIKeyDJBJRXLSCICOMQ-UHFFFAOYSA-N
MW196.17 g/mol
LogP2.61
Rot. Bonds3

About 1,1,1-trifluoro-2-hydroxy-5-methylhept-2-en-4-one

1,1,1-trifluoro-2-hydroxy-5-methylhept-2-en-4-one (PubChem CID 153484564) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-hydroxy-5-methylhept-2-en-4-one.

Molecular Properties

Compound Name1,1,1-trifluoro-2-hydroxy-5-methylhept-2-en-4-one
PubChem CID153484564
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Name1,1,1-trifluoro-2-hydroxy-5-methylhept-2-en-4-one
SMILESCCC(C)C(=O)C=C(O)C(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-3-5(2)6(12)4-7(13)8(9,10)11/h4-5,13H,3H2,1-2H3
InChIKeyDJBJRXLSCICOMQ-UHFFFAOYSA-N
XLogP2.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethylidene-3-methylpentanoic acid
CID 53446763
2-(2-amino-2-oxoethylidene)-3-methylpentanoic acid
CID 54203182
3,7-diethyl-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one
CID 156621974
cerium;tetrakis(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)
CID 155886786
bis(iron(3+));tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)
CID 170920124
4-methylhex-1-en-3-one
CID 15724302
iron;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one;bis((E)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one)
CID 159919059
copper;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one
CID 58773962
bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);palladium;tri(propan-2-yl)phosphanium
CID 162495192
bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);hex-3-yne;silver
CID 134901431
cerium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one
CID 156648922
cobalt;bis((Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one);hydrate
CID 54669728

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-hydroxy-5-methylhept-2-en-4-one?
The IUPAC name of 1,1,1-trifluoro-2-hydroxy-5-methylhept-2-en-4-one (CID 153484564) is 1,1,1-trifluoro-2-hydroxy-5-methylhept-2-en-4-one.
What is the SMILES notation for 1,1,1-trifluoro-2-hydroxy-5-methylhept-2-en-4-one?
The canonical SMILES for 1,1,1-trifluoro-2-hydroxy-5-methylhept-2-en-4-one is CCC(C)C(=O)C=C(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-hydroxy-5-methylhept-2-en-4-one?
The InChIKey is DJBJRXLSCICOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2/c1-3-5(2)6(12)4-7(13)8(9,10)11/h4-5,13H,3H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-hydroxy-5-methylhept-2-en-4-one?
1,1,1-trifluoro-2-hydroxy-5-methylhept-2-en-4-one has a molecular weight of 196.17 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-hydroxy-5-methylhept-2-en-4-one is sourced from PubChem (CID 153484564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).