(Z)-1,1,1,2,2,3,3-heptafluorohenicos-12-en-4-one

C21H33F7O — CID 25137229

IUPAC(Z)-1,1,1,2,2,3,3-heptafluorohenicos-12-en-4-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H33F7O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(29)19(22,23)20(24,25)21(26,27)28/h9-10H,2-8,11-17H2,1H3/b10-9-
InChIKeyCAINANTZOVVNLF-KTKRTIGZSA-N
MW434.48 g/mol
LogP8.43
Rot. Bonds17

About (Z)-1,1,1,2,2,3,3-heptafluorohenicos-12-en-4-one

(Z)-1,1,1,2,2,3,3-heptafluorohenicos-12-en-4-one (PubChem CID 25137229) has the molecular formula C21H33F7O and a molecular weight of 434.48 g/mol. Its IUPAC name is (Z)-1,1,1,2,2,3,3-heptafluorohenicos-12-en-4-one.

Molecular Properties

Compound Name(Z)-1,1,1,2,2,3,3-heptafluorohenicos-12-en-4-one
PubChem CID25137229
Molecular FormulaC21H33F7O
Molecular Weight434.48 g/mol
Exact Mass434.24
IUPAC Name(Z)-1,1,1,2,2,3,3-heptafluorohenicos-12-en-4-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H33F7O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(29)19(22,23)20(24,25)21(26,27)28/h9-10H,2-8,11-17H2,1H3/b10-9-
InChIKeyCAINANTZOVVNLF-KTKRTIGZSA-N
XLogP8.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.48
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(6Z,9Z,12Z,15Z)-1,1,1-Trifluoro-6,9,12,15-heneicosatetraen-2-one
CID 5280436
Oleyl trifluoromethyl ketone
CID 9840659
(Z)-11-tetradecenyl trifluoromethyl ketone
CID 14939064
(Z)-6-heneicosen-11-one
CID 5364717
Nervonoylacetone
CID 15463584
1,1,1-Trifluoro-nonadec-10-en-2-one
CID 5353845
(Z)-1,1,1-Trifluoro-9-octadecen-2-one
CID 9861891
10Z-Nonadecen-2-one
CID 44324436
10Z-Heptadecen-2-one
CID 56936222
6Z,8E-Heneicosadien-11-one
CID 11324237
cis-12-Heneicosene-2,4-dione
CID 5357498
Erucoylacetone
CID 15463583

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1,2,2,3,3-heptafluorohenicos-12-en-4-one?
The IUPAC name of (Z)-1,1,1,2,2,3,3-heptafluorohenicos-12-en-4-one (CID 25137229) is (Z)-1,1,1,2,2,3,3-heptafluorohenicos-12-en-4-one.
What is the SMILES notation for (Z)-1,1,1,2,2,3,3-heptafluorohenicos-12-en-4-one?
The canonical SMILES for (Z)-1,1,1,2,2,3,3-heptafluorohenicos-12-en-4-one is CCCCCCCC/C=C\CCCCCCCC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (Z)-1,1,1,2,2,3,3-heptafluorohenicos-12-en-4-one?
The InChIKey is CAINANTZOVVNLF-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H33F7O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(29)19(22,23)20(24,25)21(26,27)28/h9-10H,2-8,11-17H2,1H3/b10-9-.
What are the key properties of (Z)-1,1,1,2,2,3,3-heptafluorohenicos-12-en-4-one?
(Z)-1,1,1,2,2,3,3-heptafluorohenicos-12-en-4-one has a molecular weight of 434.48 g/mol, XLogP of 8.43, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1,2,2,3,3-heptafluorohenicos-12-en-4-one is sourced from PubChem (CID 25137229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).