2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate

C14H13F6O5- — CID 162509209

IUPAC2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate
SMILESO=C(OCCOC(=O)C([O-])(C(F)(F)F)C(F)(F)F)C1CC2C=CC1C2
InChIInChI=1S/C14H13F6O5/c15-13(16,17)12(23,14(18,19)20)11(22)25-4-3-24-10(21)9-6-7-1-2-8(9)5-7/h1-2,7-9H,3-6H2/q-1
InChIKeyHBKBRAHFJKBYCV-UHFFFAOYSA-N
MW375.24 g/mol
LogP1.51
Rot. Bonds5

About 2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate

2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate (PubChem CID 162509209) has the molecular formula C14H13F6O5- and a molecular weight of 375.24 g/mol. Its IUPAC name is 2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate.

Molecular Properties

Compound Name2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate
PubChem CID162509209
Molecular FormulaC14H13F6O5-
Molecular Weight375.24 g/mol
Exact Mass375.07
IUPAC Name2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate
SMILESO=C(OCCOC(=O)C([O-])(C(F)(F)F)C(F)(F)F)C1CC2C=CC1C2
InChIInChI=1S/C14H13F6O5/c15-13(16,17)12(23,14(18,19)20)11(22)25-4-3-24-10(21)9-6-7-1-2-8(9)5-7/h1-2,7-9H,3-6H2/q-1
InChIKeyHBKBRAHFJKBYCV-UHFFFAOYSA-N
XLogP1.51
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate?
The IUPAC name of 2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate (CID 162509209) is 2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate.
What is the SMILES notation for 2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate?
The canonical SMILES for 2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate is O=C(OCCOC(=O)C([O-])(C(F)(F)F)C(F)(F)F)C1CC2C=CC1C2.
What is the InChIKey of 2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate?
The InChIKey is HBKBRAHFJKBYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6O5/c15-13(16,17)12(23,14(18,19)20)11(22)25-4-3-24-10(21)9-6-7-1-2-8(9)5-7/h1-2,7-9H,3-6H2/q-1.
What are the key properties of 2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate?
2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate has a molecular weight of 375.24 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxycarbonyl]-1,1,1,3,3,3-hexafluoropropan-2-olate is sourced from PubChem (CID 162509209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).