(E)-5-fluoro-4,5-dimethylhex-3-en-2-one

C8H13FO — CID 12601610

IUPAC(E)-5-fluoro-4,5-dimethylhex-3-en-2-one
SMILESCC(=O)/C=C(\C)C(C)(C)F
InChIInChI=1S/C8H13FO/c1-6(5-7(2)10)8(3,4)9/h5H,1-4H3/b6-5+
InChIKeyWKGPXQPVOUWQHG-AATRIKPKSA-N
MW144.19 g/mol
LogP2.27
Rot. Bonds2

About (E)-5-fluoro-4,5-dimethylhex-3-en-2-one

(E)-5-fluoro-4,5-dimethylhex-3-en-2-one (PubChem CID 12601610) has the molecular formula C8H13FO and a molecular weight of 144.19 g/mol. Its IUPAC name is (E)-5-fluoro-4,5-dimethylhex-3-en-2-one.

Molecular Properties

Compound Name(E)-5-fluoro-4,5-dimethylhex-3-en-2-one
PubChem CID12601610
Molecular FormulaC8H13FO
Molecular Weight144.19 g/mol
Exact Mass144.10
IUPAC Name(E)-5-fluoro-4,5-dimethylhex-3-en-2-one
SMILESCC(=O)/C=C(\C)C(C)(C)F
InChIInChI=1S/C8H13FO/c1-6(5-7(2)10)8(3,4)9/h5H,1-4H3/b6-5+
InChIKeyWKGPXQPVOUWQHG-AATRIKPKSA-N
XLogP2.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 52.27
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

(3E)-5-fluoro-4,5-dimethylhepta-3,6-dien-2-one
CID 163639005
5-hydroxy-4,5-dimethylhex-3-en-2-one
CID 91550756
5-methoxy-4,5-dimethylhex-3-en-2-one
CID 91074265
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
copper;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one
CID 58773962
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
(E)-5-hydroxy-4,5-dimethyloct-3-en-2-one
CID 87291753
magnesium (E)-1,1,1-trifluoro-4-oxopent-2-en-2-olate
CID 44717569
praseodymium(3+);1,1,1-trifluoro-4-oxopent-2-en-2-olate
CID 53395449
indium(3+);tris(1,1,1-trifluoro-4-oxopent-2-en-2-olate)
CID 2775146
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 (E)-5-fluoro-4,5-dimethylhex-3-en-2-one?
The IUPAC name of (E)-5-fluoro-4,5-dimethylhex-3-en-2-one (CID 12601610) is (E)-5-fluoro-4,5-dimethylhex-3-en-2-one.
What is the SMILES notation for (E)-5-fluoro-4,5-dimethylhex-3-en-2-one?
The canonical SMILES for (E)-5-fluoro-4,5-dimethylhex-3-en-2-one is CC(=O)/C=C(\C)C(C)(C)F.
What is the InChIKey of (E)-5-fluoro-4,5-dimethylhex-3-en-2-one?
The InChIKey is WKGPXQPVOUWQHG-AATRIKPKSA-N. The full InChI is InChI=1S/C8H13FO/c1-6(5-7(2)10)8(3,4)9/h5H,1-4H3/b6-5+.
What are the key properties of (E)-5-fluoro-4,5-dimethylhex-3-en-2-one?
(E)-5-fluoro-4,5-dimethylhex-3-en-2-one has a molecular weight of 144.19 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-fluoro-4,5-dimethylhex-3-en-2-one is sourced from PubChem (CID 12601610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).