4,4,5,5,6-pentafluorohept-6-ene-1,2-diol

C7H9F5O2 — CID 20651944

IUPAC4,4,5,5,6-pentafluorohept-6-ene-1,2-diol
SMILESC=C(F)C(F)(F)C(F)(F)CC(O)CO
InChIInChI=1S/C7H9F5O2/c1-4(8)7(11,12)6(9,10)2-5(14)3-13/h5,13-14H,1-3H2
InChIKeyPXGYVYCURSDDQA-UHFFFAOYSA-N
MW220.14 g/mol
LogP1.48
Rot. Bonds5

About 4,4,5,5,6-pentafluorohept-6-ene-1,2-diol

4,4,5,5,6-pentafluorohept-6-ene-1,2-diol (PubChem CID 20651944) has the molecular formula C7H9F5O2 and a molecular weight of 220.14 g/mol. Its IUPAC name is 4,4,5,5,6-pentafluorohept-6-ene-1,2-diol.

Molecular Properties

Compound Name4,4,5,5,6-pentafluorohept-6-ene-1,2-diol
PubChem CID20651944
Molecular FormulaC7H9F5O2
Molecular Weight220.14 g/mol
Exact Mass220.05
IUPAC Name4,4,5,5,6-pentafluorohept-6-ene-1,2-diol
SMILESC=C(F)C(F)(F)C(F)(F)CC(O)CO
InChIInChI=1S/C7H9F5O2/c1-4(8)7(11,12)6(9,10)2-5(14)3-13/h5,13-14H,1-3H2
InChIKeyPXGYVYCURSDDQA-UHFFFAOYSA-N
XLogP1.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.14
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6-pentafluorohept-6-ene-1,2-diol?
The IUPAC name of 4,4,5,5,6-pentafluorohept-6-ene-1,2-diol (CID 20651944) is 4,4,5,5,6-pentafluorohept-6-ene-1,2-diol.
What is the SMILES notation for 4,4,5,5,6-pentafluorohept-6-ene-1,2-diol?
The canonical SMILES for 4,4,5,5,6-pentafluorohept-6-ene-1,2-diol is C=C(F)C(F)(F)C(F)(F)CC(O)CO.
What is the InChIKey of 4,4,5,5,6-pentafluorohept-6-ene-1,2-diol?
The InChIKey is PXGYVYCURSDDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F5O2/c1-4(8)7(11,12)6(9,10)2-5(14)3-13/h5,13-14H,1-3H2.
What are the key properties of 4,4,5,5,6-pentafluorohept-6-ene-1,2-diol?
4,4,5,5,6-pentafluorohept-6-ene-1,2-diol has a molecular weight of 220.14 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6-pentafluorohept-6-ene-1,2-diol is sourced from PubChem (CID 20651944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).