(E)-6,7,7,7-tetrafluoro-2,6-dimethylhept-4-en-3-one

C9H12F4O — CID 161308109

IUPAC(E)-6,7,7,7-tetrafluoro-2,6-dimethylhept-4-en-3-one
SMILESCC(C)C(=O)/C=C/C(C)(F)C(F)(F)F
InChIInChI=1S/C9H12F4O/c1-6(2)7(14)4-5-8(3,10)9(11,12)13/h4-6H,1-3H3/b5-4+
InChIKeyKRUMKFKZAZASHZ-SNAWJCMRSA-N
MW212.19 g/mol
LogP3.06
Rot. Bonds3

About (E)-6,7,7,7-tetrafluoro-2,6-dimethylhept-4-en-3-one

(E)-6,7,7,7-tetrafluoro-2,6-dimethylhept-4-en-3-one (PubChem CID 161308109) has the molecular formula C9H12F4O and a molecular weight of 212.19 g/mol. Its IUPAC name is (E)-6,7,7,7-tetrafluoro-2,6-dimethylhept-4-en-3-one.

Molecular Properties

Compound Name(E)-6,7,7,7-tetrafluoro-2,6-dimethylhept-4-en-3-one
PubChem CID161308109
Molecular FormulaC9H12F4O
Molecular Weight212.19 g/mol
Exact Mass212.08
IUPAC Name(E)-6,7,7,7-tetrafluoro-2,6-dimethylhept-4-en-3-one
SMILESCC(C)C(=O)/C=C/C(C)(F)C(F)(F)F
InChIInChI=1S/C9H12F4O/c1-6(2)7(14)4-5-8(3,10)9(11,12)13/h4-6H,1-3H3/b5-4+
InChIKeyKRUMKFKZAZASHZ-SNAWJCMRSA-N
XLogP3.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.19
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-6-fluoro-6-hydroxy-2-methylhex-4-en-3-one
CID 167020829
5,5-difluoro-2-methylhexan-3-one
CID 88577617
methyl (E)-5-methyl-4-oxohex-2-enoate
CID 11084121
(E)-6-bromo-2-methylhex-4-en-3-one;ethane
CID 168909812
(E)-4-methyl-1-methylsulfonylpent-1-en-3-one
CID 165384333
(E,5R)-5,6,6-trimethylhept-2-en-4-one
CID 134921683
(E)-2,6-dimethylhept-4-en-3-one;2,4-dimethylpentan-3-one
CID 161014897
(E)-4,4-dimethyl-1-[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]pent-1-en-3-one
CID 144669972
(3E,7E,12E)-11-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid
CID 156963308
7-methyl-6-oxooct-4-enal
CID 131863005
(E)-7-methyl-6-oxooct-4-enoic acid
CID 176584292
propan-2-yl 2-amino-3,3,3-trifluoro-2-methylpropanoate
CID 79798173

Frequently Asked Questions

What is the IUPAC name of (E)-6,7,7,7-tetrafluoro-2,6-dimethylhept-4-en-3-one?
The IUPAC name of (E)-6,7,7,7-tetrafluoro-2,6-dimethylhept-4-en-3-one (CID 161308109) is (E)-6,7,7,7-tetrafluoro-2,6-dimethylhept-4-en-3-one.
What is the SMILES notation for (E)-6,7,7,7-tetrafluoro-2,6-dimethylhept-4-en-3-one?
The canonical SMILES for (E)-6,7,7,7-tetrafluoro-2,6-dimethylhept-4-en-3-one is CC(C)C(=O)/C=C/C(C)(F)C(F)(F)F.
What is the InChIKey of (E)-6,7,7,7-tetrafluoro-2,6-dimethylhept-4-en-3-one?
The InChIKey is KRUMKFKZAZASHZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H12F4O/c1-6(2)7(14)4-5-8(3,10)9(11,12)13/h4-6H,1-3H3/b5-4+.
What are the key properties of (E)-6,7,7,7-tetrafluoro-2,6-dimethylhept-4-en-3-one?
(E)-6,7,7,7-tetrafluoro-2,6-dimethylhept-4-en-3-one has a molecular weight of 212.19 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,7,7,7-tetrafluoro-2,6-dimethylhept-4-en-3-one is sourced from PubChem (CID 161308109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).