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

C12H15F5O3 — CID 22237067

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluoro-3-methoxybutane-1,3-diol
SMILESCOC(O)(C(F)(F)F)C(F)(F)C(O)C1CC2C=CC1C2
InChIInChI=1S/C12H15F5O3/c1-20-11(19,12(15,16)17)10(13,14)9(18)8-5-6-2-3-7(8)4-6/h2-3,6-9,18-19H,4-5H2,1H3
InChIKeyQYNSUXMCSNIZJN-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.09
Rot. Bonds4

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

1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluoro-3-methoxybutane-1,3-diol (PubChem CID 22237067) has the molecular formula C12H15F5O3 and a molecular weight of 302.24 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluoro-3-methoxybutane-1,3-diol.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluoro-3-methoxybutane-1,3-diol
PubChem CID22237067
Molecular FormulaC12H15F5O3
Molecular Weight302.24 g/mol
Exact Mass302.09
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluoro-3-methoxybutane-1,3-diol
SMILESCOC(O)(C(F)(F)F)C(F)(F)C(O)C1CC2C=CC1C2
InChIInChI=1S/C12H15F5O3/c1-20-11(19,12(15,16)17)10(13,14)9(18)8-5-6-2-3-7(8)4-6/h2-3,6-9,18-19H,4-5H2,1H3
InChIKeyQYNSUXMCSNIZJN-UHFFFAOYSA-N
XLogP2.09
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 52.09
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 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluoro-3-methoxybutane-1,3-diol?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluoro-3-methoxybutane-1,3-diol (CID 22237067) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluoro-3-methoxybutane-1,3-diol.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluoro-3-methoxybutane-1,3-diol?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluoro-3-methoxybutane-1,3-diol is COC(O)(C(F)(F)F)C(F)(F)C(O)C1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluoro-3-methoxybutane-1,3-diol?
The InChIKey is QYNSUXMCSNIZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F5O3/c1-20-11(19,12(15,16)17)10(13,14)9(18)8-5-6-2-3-7(8)4-6/h2-3,6-9,18-19H,4-5H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluoro-3-methoxybutane-1,3-diol?
1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluoro-3-methoxybutane-1,3-diol has a molecular weight of 302.24 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluoro-3-methoxybutane-1,3-diol is sourced from PubChem (CID 22237067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).