2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C14H18F6O3 — CID 58455769

IUPAC2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(COCCOCC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H18F6O3/c15-13(16,17)12(21,14(18,19)20)8-23-4-3-22-7-11-6-9-1-2-10(11)5-9/h1-2,9-11,21H,3-8H2
InChIKeyNUTBZVOPKFPXGH-UHFFFAOYSA-N
MW348.28 g/mol
LogP3.09
Rot. Bonds7

About 2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 58455769) has the molecular formula C14H18F6O3 and a molecular weight of 348.28 g/mol. Its IUPAC name is 2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID58455769
Molecular FormulaC14H18F6O3
Molecular Weight348.28 g/mol
Exact Mass348.12
IUPAC Name2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(COCCOCC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H18F6O3/c15-13(16,17)12(21,14(18,19)20)8-23-4-3-22-7-11-6-9-1-2-10(11)5-9/h1-2,9-11,21H,3-8H2
InChIKeyNUTBZVOPKFPXGH-UHFFFAOYSA-N
XLogP3.09
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 58455769) is 2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(COCCOCC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is NUTBZVOPKFPXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6O3/c15-13(16,17)12(21,14(18,19)20)8-23-4-3-22-7-11-6-9-1-2-10(11)5-9/h1-2,9-11,21H,3-8H2.
What are the key properties of 2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 348.28 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxymethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 58455769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).