2-(4-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol

C15H17F9O — CID 23405450

IUPAC2-(4-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol
SMILESC=CC12CCC(C1)C(C(C)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2
InChIInChI=1S/C15H17F9O/c1-3-11-5-4-8(6-11)9(7-11)10(2,25)12(16,17)13(18,19)14(20,21)15(22,23)24/h3,8-9,25H,1,4-7H2,2H3
InChIKeyJDKQIUGDDQOXQM-UHFFFAOYSA-N
MW384.28 g/mol
LogP5.20
Rot. Bonds5

About 2-(4-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol

2-(4-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol (PubChem CID 23405450) has the molecular formula C15H17F9O and a molecular weight of 384.28 g/mol. Its IUPAC name is 2-(4-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol.

Molecular Properties

Compound Name2-(4-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol
PubChem CID23405450
Molecular FormulaC15H17F9O
Molecular Weight384.28 g/mol
Exact Mass384.11
IUPAC Name2-(4-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol
SMILESC=CC12CCC(C1)C(C(C)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2
InChIInChI=1S/C15H17F9O/c1-3-11-5-4-8(6-11)9(7-11)10(2,25)12(16,17)13(18,19)14(20,21)15(22,23)24/h3,8-9,25H,1,4-7H2,2H3
InChIKeyJDKQIUGDDQOXQM-UHFFFAOYSA-N
XLogP5.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.28
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol?
The IUPAC name of 2-(4-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol (CID 23405450) is 2-(4-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol.
What is the SMILES notation for 2-(4-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol?
The canonical SMILES for 2-(4-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol is C=CC12CCC(C1)C(C(C)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2.
What is the InChIKey of 2-(4-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol?
The InChIKey is JDKQIUGDDQOXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F9O/c1-3-11-5-4-8(6-11)9(7-11)10(2,25)12(16,17)13(18,19)14(20,21)15(22,23)24/h3,8-9,25H,1,4-7H2,2H3.
What are the key properties of 2-(4-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol?
2-(4-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol has a molecular weight of 384.28 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol is sourced from PubChem (CID 23405450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).