(E)-1-butoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one

C10H11F7O2 — CID 87711267

IUPAC(E)-1-butoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one
SMILESCCCCO/C=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H11F7O2/c1-2-3-5-19-6-4-7(18)8(11,12)9(13,14)10(15,16)17/h4,6H,2-3,5H2,1H3/b6-4+
InChIKeyJWBAXUBIVWHXOS-GQCTYLIASA-N
MW296.18 g/mol
LogP3.72
Rot. Bonds7

About (E)-1-butoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one

(E)-1-butoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one (PubChem CID 87711267) has the molecular formula C10H11F7O2 and a molecular weight of 296.18 g/mol. Its IUPAC name is (E)-1-butoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one.

Molecular Properties

Compound Name(E)-1-butoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one
PubChem CID87711267
Molecular FormulaC10H11F7O2
Molecular Weight296.18 g/mol
Exact Mass296.06
IUPAC Name(E)-1-butoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one
SMILESCCCCO/C=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H11F7O2/c1-2-3-5-19-6-4-7(18)8(11,12)9(13,14)10(15,16)17/h4,6H,2-3,5H2,1H3/b6-4+
InChIKeyJWBAXUBIVWHXOS-GQCTYLIASA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-Ethoxy-4,4,5,5,6,6,6-heptafluoro-1-hexene-3-one
CID 15814699
1-Ethoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one
CID 53826281
(3E)-4-butoxy-1,1,1-trifluorobut-3-en-2-one
CID 5709626
(1E)-1-ethoxy-4,4-difluoropent-1-en-3-one
CID 22473527
Butoxyvinyl trifluoromethyl ketone
CID 2782641
(E)-1-ethoxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-one
CID 11391038
3-(Butoxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 134830607
(E)-1,1,1-trifluoro-6-methoxyhex-5-ene-2,4-dione
CID 134873560
5-Ethoxy-1,1,1,2,2-pentafluoro-4-penten-3-one
CID 3729085
(1E)-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one
CID 5906496
(E)-1-ethoxy-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-nonadecafluorotridec-1-en-3-one
CID 17804661
1-Ethoxy-5,5,5-trifluoropent-1-en-3-one
CID 22925301

Frequently Asked Questions

What is the IUPAC name of (E)-1-butoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one?
The IUPAC name of (E)-1-butoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one (CID 87711267) is (E)-1-butoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one.
What is the SMILES notation for (E)-1-butoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one?
The canonical SMILES for (E)-1-butoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one is CCCCO/C=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-1-butoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one?
The InChIKey is JWBAXUBIVWHXOS-GQCTYLIASA-N. The full InChI is InChI=1S/C10H11F7O2/c1-2-3-5-19-6-4-7(18)8(11,12)9(13,14)10(15,16)17/h4,6H,2-3,5H2,1H3/b6-4+.
What are the key properties of (E)-1-butoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one?
(E)-1-butoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one has a molecular weight of 296.18 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-butoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one is sourced from PubChem (CID 87711267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).