(Z)-1,1,1,7,7,7-hexafluoro-4-methyl-2-(trifluoromethyl)hept-3-ene-2,6-diol

C9H9F9O2 — CID 89127896

IUPAC(Z)-1,1,1,7,7,7-hexafluoro-4-methyl-2-(trifluoromethyl)hept-3-ene-2,6-diol
SMILESC/C(=C/C(O)(C(F)(F)F)C(F)(F)F)CC(O)C(F)(F)F
InChIInChI=1S/C9H9F9O2/c1-4(2-5(19)7(10,11)12)3-6(20,8(13,14)15)9(16,17)18/h3,5,19-20H,2H2,1H3/b4-3-
InChIKeyWLOKTKADUISWCG-ARJAWSKDSA-N
MW320.15 g/mol
LogP3.10
Rot. Bonds3

About (Z)-1,1,1,7,7,7-hexafluoro-4-methyl-2-(trifluoromethyl)hept-3-ene-2,6-diol

(Z)-1,1,1,7,7,7-hexafluoro-4-methyl-2-(trifluoromethyl)hept-3-ene-2,6-diol (PubChem CID 89127896) has the molecular formula C9H9F9O2 and a molecular weight of 320.15 g/mol. Its IUPAC name is (Z)-1,1,1,7,7,7-hexafluoro-4-methyl-2-(trifluoromethyl)hept-3-ene-2,6-diol.

Molecular Properties

Compound Name(Z)-1,1,1,7,7,7-hexafluoro-4-methyl-2-(trifluoromethyl)hept-3-ene-2,6-diol
PubChem CID89127896
Molecular FormulaC9H9F9O2
Molecular Weight320.15 g/mol
Exact Mass320.05
IUPAC Name(Z)-1,1,1,7,7,7-hexafluoro-4-methyl-2-(trifluoromethyl)hept-3-ene-2,6-diol
SMILESC/C(=C/C(O)(C(F)(F)F)C(F)(F)F)CC(O)C(F)(F)F
InChIInChI=1S/C9H9F9O2/c1-4(2-5(19)7(10,11)12)3-6(20,8(13,14)15)9(16,17)18/h3,5,19-20H,2H2,1H3/b4-3-
InChIKeyWLOKTKADUISWCG-ARJAWSKDSA-N
XLogP3.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1,7,7,7-hexafluoro-4-methyl-2-(trifluoromethyl)hept-3-ene-2,6-diol?
The IUPAC name of (Z)-1,1,1,7,7,7-hexafluoro-4-methyl-2-(trifluoromethyl)hept-3-ene-2,6-diol (CID 89127896) is (Z)-1,1,1,7,7,7-hexafluoro-4-methyl-2-(trifluoromethyl)hept-3-ene-2,6-diol.
What is the SMILES notation for (Z)-1,1,1,7,7,7-hexafluoro-4-methyl-2-(trifluoromethyl)hept-3-ene-2,6-diol?
The canonical SMILES for (Z)-1,1,1,7,7,7-hexafluoro-4-methyl-2-(trifluoromethyl)hept-3-ene-2,6-diol is C/C(=C/C(O)(C(F)(F)F)C(F)(F)F)CC(O)C(F)(F)F.
What is the InChIKey of (Z)-1,1,1,7,7,7-hexafluoro-4-methyl-2-(trifluoromethyl)hept-3-ene-2,6-diol?
The InChIKey is WLOKTKADUISWCG-ARJAWSKDSA-N. The full InChI is InChI=1S/C9H9F9O2/c1-4(2-5(19)7(10,11)12)3-6(20,8(13,14)15)9(16,17)18/h3,5,19-20H,2H2,1H3/b4-3-.
What are the key properties of (Z)-1,1,1,7,7,7-hexafluoro-4-methyl-2-(trifluoromethyl)hept-3-ene-2,6-diol?
(Z)-1,1,1,7,7,7-hexafluoro-4-methyl-2-(trifluoromethyl)hept-3-ene-2,6-diol has a molecular weight of 320.15 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1,7,7,7-hexafluoro-4-methyl-2-(trifluoromethyl)hept-3-ene-2,6-diol is sourced from PubChem (CID 89127896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).