5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-ol

C20H12F24O2 — CID 58743445

IUPAC5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-ol
SMILESOC(CC(OC1CC2C=CC1C2)(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H12F24O2/c21-11(15(27,28)29,16(30,31)32)9(45,13(23,24)19(39,40)41)5-10(14(25,26)20(42,43)44,12(22,17(33,34)35)18(36,37)38)46-8-4-6-1-2-7(8)3-6/h1-2,6-8,45H,3-5H2
InChIKeyWQQRYOAALFNLPR-UHFFFAOYSA-N
MW740.27 g/mol
LogP8.89
Rot. Bonds8

About 5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-ol

5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-ol (PubChem CID 58743445) has the molecular formula C20H12F24O2 and a molecular weight of 740.27 g/mol. Its IUPAC name is 5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-ol.

Molecular Properties

Compound Name5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-ol
PubChem CID58743445
Molecular FormulaC20H12F24O2
Molecular Weight740.27 g/mol
Exact Mass740.05
IUPAC Name5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-ol
SMILESOC(CC(OC1CC2C=CC1C2)(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H12F24O2/c21-11(15(27,28)29,16(30,31)32)9(45,13(23,24)19(39,40)41)5-10(14(25,26)20(42,43)44,12(22,17(33,34)35)18(36,37)38)46-8-4-6-1-2-7(8)3-6/h1-2,6-8,45H,3-5H2
InChIKeyWQQRYOAALFNLPR-UHFFFAOYSA-N
XLogP8.89
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.27
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-ol?
The IUPAC name of 5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-ol (CID 58743445) is 5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-ol.
What is the SMILES notation for 5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-ol?
The canonical SMILES for 5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-ol is OC(CC(OC1CC2C=CC1C2)(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-ol?
The InChIKey is WQQRYOAALFNLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F24O2/c21-11(15(27,28)29,16(30,31)32)9(45,13(23,24)19(39,40)41)5-10(14(25,26)20(42,43)44,12(22,17(33,34)35)18(36,37)38)46-8-4-6-1-2-7(8)3-6/h1-2,6-8,45H,3-5H2.
What are the key properties of 5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-ol?
5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-ol has a molecular weight of 740.27 g/mol, XLogP of 8.89, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-ol is sourced from PubChem (CID 58743445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).