ethane;(3E,4Z)-3-ethylidene-1,1,1-trifluorohepta-4,6-dien-2-one

C11H15F3O — CID 167454671

IUPACethane;(3E,4Z)-3-ethylidene-1,1,1-trifluorohepta-4,6-dien-2-one
SMILESC=C/C=C\C(=C/C)C(=O)C(F)(F)F.CC
InChIInChI=1S/C9H9F3O.C2H6/c1-3-5-6-7(4-2)8(13)9(10,11)12;1-2/h3-6H,1H2,2H3;1-2H3/b6-5-,7-4+;
InChIKeyKJHWKHPHOPBIGX-BIFKCLKRSA-N
MW220.23 g/mol
LogP3.83
Rot. Bonds3

About ethane;(3E,4Z)-3-ethylidene-1,1,1-trifluorohepta-4,6-dien-2-one

ethane;(3E,4Z)-3-ethylidene-1,1,1-trifluorohepta-4,6-dien-2-one (PubChem CID 167454671) has the molecular formula C11H15F3O and a molecular weight of 220.23 g/mol. Its IUPAC name is ethane;(3E,4Z)-3-ethylidene-1,1,1-trifluorohepta-4,6-dien-2-one.

Molecular Properties

Compound Nameethane;(3E,4Z)-3-ethylidene-1,1,1-trifluorohepta-4,6-dien-2-one
PubChem CID167454671
Molecular FormulaC11H15F3O
Molecular Weight220.23 g/mol
Exact Mass220.11
IUPAC Nameethane;(3E,4Z)-3-ethylidene-1,1,1-trifluorohepta-4,6-dien-2-one
SMILESC=C/C=C\C(=C/C)C(=O)C(F)(F)F.CC
InChIInChI=1S/C9H9F3O.C2H6/c1-3-5-6-7(4-2)8(13)9(10,11)12;1-2/h3-6H,1H2,2H3;1-2H3/b6-5-,7-4+;
InChIKeyKJHWKHPHOPBIGX-BIFKCLKRSA-N
XLogP3.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,3Z)-2-ethylidene-N,N-dimethylhexa-3,5-dienamide
CID 118361831
(3Z,5E,6E)-5-ethylidene-6-methylocta-1,3,6-triene
CID 155717462
(5E,6Z)-5-ethylidene-4-oxonona-6,8-dienoic acid
CID 142223223
ethane;(2Z)-penta-2,4-dienamide
CID 143902044
ethane;1,1,1-trifluoro-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide
CID 143371256
1-[[(2Z,4E,5Z)-4-ethylideneocta-2,5,7-trien-3-yl]amino]propan-2-one
CID 142835639
ethane;(2Z,5E,6Z)-N-ethenyl-5-ethylidenenona-2,6,8-trien-4-imine
CID 143996029
(3E,4Z)-3-ethylidene-N-prop-1-en-2-ylhepta-1,4,6-trien-2-amine
CID 170141332
(3Z,5E,6E,8Z)-6-ethenyl-5-ethylidenedeca-1,3,6,8-tetraene
CID 142285656
1,1,1-trifluoropent-4-ene-2,3-dione
CID 152536588
(2Z)-N,N-dimethylpenta-2,4-dienamide;ethane
CID 143678790
(3Z,5E,6Z)-4-ethenyl-5-ethylidenenona-1,3,6,8-tetraen-3-amine
CID 134224473

Frequently Asked Questions

What is the IUPAC name of ethane;(3E,4Z)-3-ethylidene-1,1,1-trifluorohepta-4,6-dien-2-one?
The IUPAC name of ethane;(3E,4Z)-3-ethylidene-1,1,1-trifluorohepta-4,6-dien-2-one (CID 167454671) is ethane;(3E,4Z)-3-ethylidene-1,1,1-trifluorohepta-4,6-dien-2-one.
What is the SMILES notation for ethane;(3E,4Z)-3-ethylidene-1,1,1-trifluorohepta-4,6-dien-2-one?
The canonical SMILES for ethane;(3E,4Z)-3-ethylidene-1,1,1-trifluorohepta-4,6-dien-2-one is C=C/C=C\C(=C/C)C(=O)C(F)(F)F.CC.
What is the InChIKey of ethane;(3E,4Z)-3-ethylidene-1,1,1-trifluorohepta-4,6-dien-2-one?
The InChIKey is KJHWKHPHOPBIGX-BIFKCLKRSA-N. The full InChI is InChI=1S/C9H9F3O.C2H6/c1-3-5-6-7(4-2)8(13)9(10,11)12;1-2/h3-6H,1H2,2H3;1-2H3/b6-5-,7-4+;.
What are the key properties of ethane;(3E,4Z)-3-ethylidene-1,1,1-trifluorohepta-4,6-dien-2-one?
ethane;(3E,4Z)-3-ethylidene-1,1,1-trifluorohepta-4,6-dien-2-one has a molecular weight of 220.23 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,4Z)-3-ethylidene-1,1,1-trifluorohepta-4,6-dien-2-one is sourced from PubChem (CID 167454671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).