4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2-methoxypentane-2,4-diol

C13H17F5O3 — CID 21018021

IUPAC4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2-methoxypentane-2,4-diol
SMILESCOC(O)(C(F)(F)F)C(F)(F)C(C)(O)C1CC2C=CC1C2
InChIInChI=1S/C13H17F5O3/c1-10(19,9-6-7-3-4-8(9)5-7)11(14,15)12(20,21-2)13(16,17)18/h3-4,7-9,19-20H,5-6H2,1-2H3
InChIKeyYSCOEVCYQJDFRJ-UHFFFAOYSA-N
MW316.27 g/mol
LogP2.48
Rot. Bonds4

About 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2-methoxypentane-2,4-diol

4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2-methoxypentane-2,4-diol (PubChem CID 21018021) has the molecular formula C13H17F5O3 and a molecular weight of 316.27 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2-methoxypentane-2,4-diol.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2-methoxypentane-2,4-diol
PubChem CID21018021
Molecular FormulaC13H17F5O3
Molecular Weight316.27 g/mol
Exact Mass316.11
IUPAC Name4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2-methoxypentane-2,4-diol
SMILESCOC(O)(C(F)(F)F)C(F)(F)C(C)(O)C1CC2C=CC1C2
InChIInChI=1S/C13H17F5O3/c1-10(19,9-6-7-3-4-8(9)5-7)11(14,15)12(20,21-2)13(16,17)18/h3-4,7-9,19-20H,5-6H2,1-2H3
InChIKeyYSCOEVCYQJDFRJ-UHFFFAOYSA-N
XLogP2.48
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2-methoxypentane-2,4-diol?
The IUPAC name of 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2-methoxypentane-2,4-diol (CID 21018021) is 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2-methoxypentane-2,4-diol.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2-methoxypentane-2,4-diol?
The canonical SMILES for 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2-methoxypentane-2,4-diol is COC(O)(C(F)(F)F)C(F)(F)C(C)(O)C1CC2C=CC1C2.
What is the InChIKey of 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2-methoxypentane-2,4-diol?
The InChIKey is YSCOEVCYQJDFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F5O3/c1-10(19,9-6-7-3-4-8(9)5-7)11(14,15)12(20,21-2)13(16,17)18/h3-4,7-9,19-20H,5-6H2,1-2H3.
What are the key properties of 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2-methoxypentane-2,4-diol?
4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2-methoxypentane-2,4-diol has a molecular weight of 316.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2-methoxypentane-2,4-diol is sourced from PubChem (CID 21018021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).