(E)-1-fluoro-5-methylhex-3-en-2-one

C7H11FO — CID 12954299

IUPAC(E)-1-fluoro-5-methylhex-3-en-2-one
SMILESCC(C)/C=C/C(=O)CF
InChIInChI=1S/C7H11FO/c1-6(2)3-4-7(9)5-8/h3-4,6H,5H2,1-2H3/b4-3+
InChIKeyCEAWKWOKQBPAJM-ONEGZZNKSA-N
MW130.16 g/mol
LogP1.74
Rot. Bonds3

About (E)-1-fluoro-5-methylhex-3-en-2-one

(E)-1-fluoro-5-methylhex-3-en-2-one (PubChem CID 12954299) has the molecular formula C7H11FO and a molecular weight of 130.16 g/mol. Its IUPAC name is (E)-1-fluoro-5-methylhex-3-en-2-one.

Molecular Properties

Compound Name(E)-1-fluoro-5-methylhex-3-en-2-one
PubChem CID12954299
Molecular FormulaC7H11FO
Molecular Weight130.16 g/mol
Exact Mass130.08
IUPAC Name(E)-1-fluoro-5-methylhex-3-en-2-one
SMILESCC(C)/C=C/C(=O)CF
InChIInChI=1S/C7H11FO/c1-6(2)3-4-7(9)5-8/h3-4,6H,5H2,1-2H3/b4-3+
InChIKeyCEAWKWOKQBPAJM-ONEGZZNKSA-N
XLogP1.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.16
LogP ≤ 51.74
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

5-methylhex-3-en-2-one;palladium(2+);dichloride
CID 173341273
(1E,4E)-1-hydroxy-6-methylhepta-1,4-dien-3-one
CID 171377981
(Z,5S)-5-amino-1,6-difluoro-7-iminohept-3-en-2-one
CID 89416443
4-methyl-N-prop-2-enoylpent-2-enamide
CID 140774476
(E)-1-diethoxyphosphorylsulfanyl-5-methylhex-3-en-2-one
CID 100960913
(E,3E)-3-ethylidene-6-methylhept-4-en-2-one
CID 91250506
(E)-2,6-dimethylhept-4-en-3-one;2,4-dimethylpentan-3-one
CID 161014897
(3Z)-2,9,13-trimethyltetradeca-3,8,10,12-tetraen-5-one
CID 87815383
(Z,5E)-5-ethylidene-1,1,1-trifluoro-8-methylnon-6-ene-2,4-dione
CID 143087164
N-[2-[(E)-7-methyl-4-oxooct-5-enoxy]ethyl]acetamide
CID 148512966
7-fluoro-2-hydroxy-6-oxohepta-2,4-dienoic acid
CID 71436392
7-methyl-3-oxooct-5-enal
CID 90701837

Frequently Asked Questions

What is the IUPAC name of (E)-1-fluoro-5-methylhex-3-en-2-one?
The IUPAC name of (E)-1-fluoro-5-methylhex-3-en-2-one (CID 12954299) is (E)-1-fluoro-5-methylhex-3-en-2-one.
What is the SMILES notation for (E)-1-fluoro-5-methylhex-3-en-2-one?
The canonical SMILES for (E)-1-fluoro-5-methylhex-3-en-2-one is CC(C)/C=C/C(=O)CF.
What is the InChIKey of (E)-1-fluoro-5-methylhex-3-en-2-one?
The InChIKey is CEAWKWOKQBPAJM-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H11FO/c1-6(2)3-4-7(9)5-8/h3-4,6H,5H2,1-2H3/b4-3+.
What are the key properties of (E)-1-fluoro-5-methylhex-3-en-2-one?
(E)-1-fluoro-5-methylhex-3-en-2-one has a molecular weight of 130.16 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-fluoro-5-methylhex-3-en-2-one is sourced from PubChem (CID 12954299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).