8-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,9,9,10,10,10-decafluoro-3,8-bis(trifluoromethyl)decan-3-ol

C19H18F16O2 — CID 58743456

IUPAC8-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,9,9,10,10,10-decafluoro-3,8-bis(trifluoromethyl)decan-3-ol
SMILESOC(CCCCC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H18F16O2/c20-14(21,18(30,31)32)12(36,16(24,25)26)5-1-2-6-13(17(27,28)29,15(22,23)19(33,34)35)37-11-8-9-3-4-10(11)7-9/h3-4,9-11,36H,1-2,5-8H2
InChIKeyQNZVZUXMODTWOE-UHFFFAOYSA-N
MW582.32 g/mol
LogP7.52
Rot. Bonds9

About 8-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,9,9,10,10,10-decafluoro-3,8-bis(trifluoromethyl)decan-3-ol

8-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,9,9,10,10,10-decafluoro-3,8-bis(trifluoromethyl)decan-3-ol (PubChem CID 58743456) has the molecular formula C19H18F16O2 and a molecular weight of 582.32 g/mol. Its IUPAC name is 8-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,9,9,10,10,10-decafluoro-3,8-bis(trifluoromethyl)decan-3-ol.

Molecular Properties

Compound Name8-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,9,9,10,10,10-decafluoro-3,8-bis(trifluoromethyl)decan-3-ol
PubChem CID58743456
Molecular FormulaC19H18F16O2
Molecular Weight582.32 g/mol
Exact Mass582.11
IUPAC Name8-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,9,9,10,10,10-decafluoro-3,8-bis(trifluoromethyl)decan-3-ol
SMILESOC(CCCCC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H18F16O2/c20-14(21,18(30,31)32)12(36,16(24,25)26)5-1-2-6-13(17(27,28)29,15(22,23)19(33,34)35)37-11-8-9-3-4-10(11)7-9/h3-4,9-11,36H,1-2,5-8H2
InChIKeyQNZVZUXMODTWOE-UHFFFAOYSA-N
XLogP7.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.32
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,9,9,10,10,10-decafluoro-3,8-bis(trifluoromethyl)decan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,9,9,10,10,10-decafluoro-3,8-bis(trifluoromethyl)decan-3-ol?
The IUPAC name of 8-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,9,9,10,10,10-decafluoro-3,8-bis(trifluoromethyl)decan-3-ol (CID 58743456) is 8-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,9,9,10,10,10-decafluoro-3,8-bis(trifluoromethyl)decan-3-ol.
What is the SMILES notation for 8-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,9,9,10,10,10-decafluoro-3,8-bis(trifluoromethyl)decan-3-ol?
The canonical SMILES for 8-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,9,9,10,10,10-decafluoro-3,8-bis(trifluoromethyl)decan-3-ol is OC(CCCCC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 8-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,9,9,10,10,10-decafluoro-3,8-bis(trifluoromethyl)decan-3-ol?
The InChIKey is QNZVZUXMODTWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F16O2/c20-14(21,18(30,31)32)12(36,16(24,25)26)5-1-2-6-13(17(27,28)29,15(22,23)19(33,34)35)37-11-8-9-3-4-10(11)7-9/h3-4,9-11,36H,1-2,5-8H2.
What are the key properties of 8-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,9,9,10,10,10-decafluoro-3,8-bis(trifluoromethyl)decan-3-ol?
8-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,9,9,10,10,10-decafluoro-3,8-bis(trifluoromethyl)decan-3-ol has a molecular weight of 582.32 g/mol, XLogP of 7.52, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,9,9,10,10,10-decafluoro-3,8-bis(trifluoromethyl)decan-3-ol is sourced from PubChem (CID 58743456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).