1-[(3E,5Z)-5,6-difluoroocta-3,5-dien-3-yl]-3,5-dimethylbenzene

C16H20F2 — CID 177325844

IUPAC1-[(3E,5Z)-5,6-difluoroocta-3,5-dien-3-yl]-3,5-dimethylbenzene
SMILESCC/C(F)=C(F)\C=C(/CC)c1cc(C)cc(C)c1
InChIInChI=1S/C16H20F2/c1-5-13(10-16(18)15(17)6-2)14-8-11(3)7-12(4)9-14/h7-10H,5-6H2,1-4H3/b13-10+,16-15-
InChIKeyOOMPWSWARNIACJ-XMQQHHPKSA-N
MW250.33 g/mol
LogP5.66
Rot. Bonds4

About 1-[(3E,5Z)-5,6-difluoroocta-3,5-dien-3-yl]-3,5-dimethylbenzene

1-[(3E,5Z)-5,6-difluoroocta-3,5-dien-3-yl]-3,5-dimethylbenzene (PubChem CID 177325844) has the molecular formula C16H20F2 and a molecular weight of 250.33 g/mol. Its IUPAC name is 1-[(3E,5Z)-5,6-difluoroocta-3,5-dien-3-yl]-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-[(3E,5Z)-5,6-difluoroocta-3,5-dien-3-yl]-3,5-dimethylbenzene
PubChem CID177325844
Molecular FormulaC16H20F2
Molecular Weight250.33 g/mol
Exact Mass250.15
IUPAC Name1-[(3E,5Z)-5,6-difluoroocta-3,5-dien-3-yl]-3,5-dimethylbenzene
SMILESCC/C(F)=C(F)\C=C(/CC)c1cc(C)cc(C)c1
InChIInChI=1S/C16H20F2/c1-5-13(10-16(18)15(17)6-2)14-8-11(3)7-12(4)9-14/h7-10H,5-6H2,1-4H3/b13-10+,16-15-
InChIKeyOOMPWSWARNIACJ-XMQQHHPKSA-N
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.33
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-5-[(E)-pent-2-en-3-yl]benzene;molecular hydrogen
CID 163256307
1-(1-fluoroethenyl)-3,5-dimethylbenzene
CID 130699738
4-(3-methylphenyl)-2-oxohex-3-enal
CID 175131053
[(3E)-5-fluorohepta-3,5-dien-3-yl]benzene
CID 155725923
1-(3-amino-5-methylphenyl)propan-1-one
CID 123760774
(Z)-2-ethyl-1-(3-fluoro-5-methylphenyl)but-2-en-1-one
CID 103447591
methylboronic acid;tris(1,3,5-trimethylbenzene)
CID 158888379
(3,5-dimethylbenzoyl) 3,5-dimethylbenzoate
CID 11780991
bis(3,5-dimethylphenyl)methanone
CID 15640171
ethane;1-fluoro-3,5-dimethylbenzene;propane
CID 143107717
(2S)-2-bromo-1-(3,5-dimethylphenyl)-2-fluorobutan-1-one
CID 125485533
2-fluoro-3-(hydroxymethyl)-5-methylphenol
CID 117276057

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-5,6-difluoroocta-3,5-dien-3-yl]-3,5-dimethylbenzene?
The IUPAC name of 1-[(3E,5Z)-5,6-difluoroocta-3,5-dien-3-yl]-3,5-dimethylbenzene (CID 177325844) is 1-[(3E,5Z)-5,6-difluoroocta-3,5-dien-3-yl]-3,5-dimethylbenzene.
What is the SMILES notation for 1-[(3E,5Z)-5,6-difluoroocta-3,5-dien-3-yl]-3,5-dimethylbenzene?
The canonical SMILES for 1-[(3E,5Z)-5,6-difluoroocta-3,5-dien-3-yl]-3,5-dimethylbenzene is CC/C(F)=C(F)\C=C(/CC)c1cc(C)cc(C)c1.
What is the InChIKey of 1-[(3E,5Z)-5,6-difluoroocta-3,5-dien-3-yl]-3,5-dimethylbenzene?
The InChIKey is OOMPWSWARNIACJ-XMQQHHPKSA-N. The full InChI is InChI=1S/C16H20F2/c1-5-13(10-16(18)15(17)6-2)14-8-11(3)7-12(4)9-14/h7-10H,5-6H2,1-4H3/b13-10+,16-15-.
What are the key properties of 1-[(3E,5Z)-5,6-difluoroocta-3,5-dien-3-yl]-3,5-dimethylbenzene?
1-[(3E,5Z)-5,6-difluoroocta-3,5-dien-3-yl]-3,5-dimethylbenzene has a molecular weight of 250.33 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z)-5,6-difluoroocta-3,5-dien-3-yl]-3,5-dimethylbenzene is sourced from PubChem (CID 177325844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).