[(1Z,3Z)-1,2,4,5,6-pentafluorohepta-1,3-dien-3-yl] acetate

C9H9F5O2 — CID 138643555

IUPAC[(1Z,3Z)-1,2,4,5,6-pentafluorohepta-1,3-dien-3-yl] acetate
SMILESCC(=O)OC(/C(F)=C/F)=C(\F)C(F)C(C)F
InChIInChI=1S/C9H9F5O2/c1-4(11)7(13)8(14)9(6(12)3-10)16-5(2)15/h3-4,7H,1-2H3/b6-3-,9-8-
InChIKeyVNFXKAVQHFZONF-MQZJDMMPSA-N
MW244.16 g/mol
LogP3.21
Rot. Bonds4

About [(1Z,3Z)-1,2,4,5,6-pentafluorohepta-1,3-dien-3-yl] acetate

[(1Z,3Z)-1,2,4,5,6-pentafluorohepta-1,3-dien-3-yl] acetate (PubChem CID 138643555) has the molecular formula C9H9F5O2 and a molecular weight of 244.16 g/mol. Its IUPAC name is [(1Z,3Z)-1,2,4,5,6-pentafluorohepta-1,3-dien-3-yl] acetate.

Molecular Properties

Compound Name[(1Z,3Z)-1,2,4,5,6-pentafluorohepta-1,3-dien-3-yl] acetate
PubChem CID138643555
Molecular FormulaC9H9F5O2
Molecular Weight244.16 g/mol
Exact Mass244.05
IUPAC Name[(1Z,3Z)-1,2,4,5,6-pentafluorohepta-1,3-dien-3-yl] acetate
SMILESCC(=O)OC(/C(F)=C/F)=C(\F)C(F)C(C)F
InChIInChI=1S/C9H9F5O2/c1-4(11)7(13)8(14)9(6(12)3-10)16-5(2)15/h3-4,7H,1-2H3/b6-3-,9-8-
InChIKeyVNFXKAVQHFZONF-MQZJDMMPSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluorobutan-2-yl acetate
CID 15210783
acetyl acetate;(2,2-difluoroacetyl) 2,2-difluoroacetate
CID 138487965
acetyl (3R,4S)-3-fluoro-4-hydroxy-5-methyl-2-oxohexanoate
CID 98077783
acetyl acetate;chromium(2+)
CID 19978523
acetyl acetate;hydrochloride
CID 87138027
CID 160689228
CID 160689228
carbonic acid;(E)-1,2-difluoroprop-1-ene
CID 88574369
acetyl acetate;bis(trifluoroborane)
CID 87483459
acetyl (2R)-2-aminopropanoate
CID 11829476
acetyl 3-methyl-2-oxobutanoate
CID 154209478
dimethyl 2,3-diacetyloxybut-2-enedioate
CID 8545
aluminum;acetyl acetate;trichloride
CID 86584360

Frequently Asked Questions

What is the IUPAC name of [(1Z,3Z)-1,2,4,5,6-pentafluorohepta-1,3-dien-3-yl] acetate?
The IUPAC name of [(1Z,3Z)-1,2,4,5,6-pentafluorohepta-1,3-dien-3-yl] acetate (CID 138643555) is [(1Z,3Z)-1,2,4,5,6-pentafluorohepta-1,3-dien-3-yl] acetate.
What is the SMILES notation for [(1Z,3Z)-1,2,4,5,6-pentafluorohepta-1,3-dien-3-yl] acetate?
The canonical SMILES for [(1Z,3Z)-1,2,4,5,6-pentafluorohepta-1,3-dien-3-yl] acetate is CC(=O)OC(/C(F)=C/F)=C(\F)C(F)C(C)F.
What is the InChIKey of [(1Z,3Z)-1,2,4,5,6-pentafluorohepta-1,3-dien-3-yl] acetate?
The InChIKey is VNFXKAVQHFZONF-MQZJDMMPSA-N. The full InChI is InChI=1S/C9H9F5O2/c1-4(11)7(13)8(14)9(6(12)3-10)16-5(2)15/h3-4,7H,1-2H3/b6-3-,9-8-.
What are the key properties of [(1Z,3Z)-1,2,4,5,6-pentafluorohepta-1,3-dien-3-yl] acetate?
[(1Z,3Z)-1,2,4,5,6-pentafluorohepta-1,3-dien-3-yl] acetate has a molecular weight of 244.16 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3Z)-1,2,4,5,6-pentafluorohepta-1,3-dien-3-yl] acetate is sourced from PubChem (CID 138643555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).