2,2,4,4,4-pentafluoro-1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-diol

C10H11F5O3 — CID 21018012

IUPAC2,2,4,4,4-pentafluoro-1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-diol
SMILESOC(C1CC2C=CC1O2)C(F)(F)C(O)C(F)(F)F
InChIInChI=1S/C10H11F5O3/c11-9(12,8(17)10(13,14)15)7(16)5-3-4-1-2-6(5)18-4/h1-2,4-8,16-17H,3H2
InChIKeyWPDANDWGDZMPDJ-UHFFFAOYSA-N
MW274.19 g/mol
LogP1.25
Rot. Bonds3

About 2,2,4,4,4-pentafluoro-1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-diol

2,2,4,4,4-pentafluoro-1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-diol (PubChem CID 21018012) has the molecular formula C10H11F5O3 and a molecular weight of 274.19 g/mol. Its IUPAC name is 2,2,4,4,4-pentafluoro-1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-diol.

Molecular Properties

Compound Name2,2,4,4,4-pentafluoro-1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-diol
PubChem CID21018012
Molecular FormulaC10H11F5O3
Molecular Weight274.19 g/mol
Exact Mass274.06
IUPAC Name2,2,4,4,4-pentafluoro-1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-diol
SMILESOC(C1CC2C=CC1O2)C(F)(F)C(O)C(F)(F)F
InChIInChI=1S/C10H11F5O3/c11-9(12,8(17)10(13,14)15)7(16)5-3-4-1-2-6(5)18-4/h1-2,4-8,16-17H,3H2
InChIKeyWPDANDWGDZMPDJ-UHFFFAOYSA-N
XLogP1.25
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2,2,4,4,4-pentafluoro-1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-diol?
The IUPAC name of 2,2,4,4,4-pentafluoro-1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-diol (CID 21018012) is 2,2,4,4,4-pentafluoro-1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-diol.
What is the SMILES notation for 2,2,4,4,4-pentafluoro-1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-diol?
The canonical SMILES for 2,2,4,4,4-pentafluoro-1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-diol is OC(C1CC2C=CC1O2)C(F)(F)C(O)C(F)(F)F.
What is the InChIKey of 2,2,4,4,4-pentafluoro-1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-diol?
The InChIKey is WPDANDWGDZMPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F5O3/c11-9(12,8(17)10(13,14)15)7(16)5-3-4-1-2-6(5)18-4/h1-2,4-8,16-17H,3H2.
What are the key properties of 2,2,4,4,4-pentafluoro-1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-diol?
2,2,4,4,4-pentafluoro-1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-diol has a molecular weight of 274.19 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,4-pentafluoro-1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-diol is sourced from PubChem (CID 21018012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).