4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol

C12H15F5O3 — CID 22237070

IUPAC4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol
SMILESCC(O)(C1CC2C=CC1C2)C(F)(F)C(O)(O)C(F)(F)F
InChIInChI=1S/C12H15F5O3/c1-9(18,8-5-6-2-3-7(8)4-6)10(13,14)11(19,20)12(15,16)17/h2-3,6-8,18-20H,4-5H2,1H3
InChIKeyXUUPABFIIHGVAB-UHFFFAOYSA-N
MW302.24 g/mol
LogP1.83
Rot. Bonds3

About 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol

4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol (PubChem CID 22237070) has the molecular formula C12H15F5O3 and a molecular weight of 302.24 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol
PubChem CID22237070
Molecular FormulaC12H15F5O3
Molecular Weight302.24 g/mol
Exact Mass302.09
IUPAC Name4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol
SMILESCC(O)(C1CC2C=CC1C2)C(F)(F)C(O)(O)C(F)(F)F
InChIInChI=1S/C12H15F5O3/c1-9(18,8-5-6-2-3-7(8)4-6)10(13,14)11(19,20)12(15,16)17/h2-3,6-8,18-20H,4-5H2,1H3
InChIKeyXUUPABFIIHGVAB-UHFFFAOYSA-N
XLogP1.83
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 51.83
H-Bond Donors ≤ 53
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-pentafluoropentane-2,2,4-triol?
The IUPAC name of 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol (CID 22237070) is 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol?
The canonical SMILES for 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol is CC(O)(C1CC2C=CC1C2)C(F)(F)C(O)(O)C(F)(F)F.
What is the InChIKey of 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol?
The InChIKey is XUUPABFIIHGVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F5O3/c1-9(18,8-5-6-2-3-7(8)4-6)10(13,14)11(19,20)12(15,16)17/h2-3,6-8,18-20H,4-5H2,1H3.
What are the key properties of 4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol?
4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol has a molecular weight of 302.24 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 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-pentafluoropentane-2,2,4-triol is sourced from PubChem (CID 22237070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).