6,6,6-trifluoro-5-methoxy-2,2-dimethylhex-4-en-3-one

C9H13F3O2 — CID 123365984

IUPAC6,6,6-trifluoro-5-methoxy-2,2-dimethylhex-4-en-3-one
SMILESCOC(=CC(=O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-8(2,3)6(13)5-7(14-4)9(10,11)12/h5H,1-4H3
InChIKeyGAAFVECKTVZQJW-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.69
Rot. Bonds2

About 6,6,6-trifluoro-5-methoxy-2,2-dimethylhex-4-en-3-one

6,6,6-trifluoro-5-methoxy-2,2-dimethylhex-4-en-3-one (PubChem CID 123365984) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is 6,6,6-trifluoro-5-methoxy-2,2-dimethylhex-4-en-3-one.

Molecular Properties

Compound Name6,6,6-trifluoro-5-methoxy-2,2-dimethylhex-4-en-3-one
PubChem CID123365984
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name6,6,6-trifluoro-5-methoxy-2,2-dimethylhex-4-en-3-one
SMILESCOC(=CC(=O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-8(2,3)6(13)5-7(14-4)9(10,11)12/h5H,1-4H3
InChIKeyGAAFVECKTVZQJW-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.69
H-Bond Donors ≤ 50
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

3,3-Dimethyl-6-trifluoromethyl-2,3-dihydro-4-pyrone
CID 15312547
4-Ethoxy-1,1,1-trifluoro-5,5-dimethylhex-3-en-2-one
CID 91266895
(Z)-1,1,1-trifluoro-2-methoxyhept-2-en-4-one
CID 164673028
(Z)-1,1,1-trifluoro-2-methoxy-6-methylhept-2-en-4-one
CID 164673115
europium;[(Z)-6,6,7,7,8,8,8-heptafluoro-5-methoxy-2,2-dimethyloct-4-en-3-ylidene]oxidanium
CID 59927457
(Z)-6,6,7,7,8,8,8-heptafluoro-5-methoxy-2,2-dimethyloct-4-en-3-one
CID 59927458
(Z)-1,1,1,2,2,3,3-heptafluoro-6-methoxy-7,7-dimethyloct-5-en-4-one
CID 89194418
[(Z)-6,6,7,7,8,8,8-heptafluoro-5-methoxy-2,2-dimethyloct-4-en-3-yl]-methylideneoxidanium
CID 136017757
[(Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-yl] hypofluorite
CID 144143360
(Z)-7,7,7-trifluoro-5-methoxy-2,6,6-trimethylhept-4-en-3-one
CID 156216072
(Z)-3,7-diethyl-6-methoxy-3,7-bis(trifluoromethyl)non-5-en-4-one
CID 156227344
(Z)-1,1,1,5-tetrafluoro-4-methoxy-5-methylhex-3-en-2-one
CID 156227399

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-5-methoxy-2,2-dimethylhex-4-en-3-one?
The IUPAC name of 6,6,6-trifluoro-5-methoxy-2,2-dimethylhex-4-en-3-one (CID 123365984) is 6,6,6-trifluoro-5-methoxy-2,2-dimethylhex-4-en-3-one.
What is the SMILES notation for 6,6,6-trifluoro-5-methoxy-2,2-dimethylhex-4-en-3-one?
The canonical SMILES for 6,6,6-trifluoro-5-methoxy-2,2-dimethylhex-4-en-3-one is COC(=CC(=O)C(C)(C)C)C(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-5-methoxy-2,2-dimethylhex-4-en-3-one?
The InChIKey is GAAFVECKTVZQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-8(2,3)6(13)5-7(14-4)9(10,11)12/h5H,1-4H3.
What are the key properties of 6,6,6-trifluoro-5-methoxy-2,2-dimethylhex-4-en-3-one?
6,6,6-trifluoro-5-methoxy-2,2-dimethylhex-4-en-3-one has a molecular weight of 210.19 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-5-methoxy-2,2-dimethylhex-4-en-3-one is sourced from PubChem (CID 123365984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).