(4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

C13H16F4O3 — CID 59385655

IUPAC(4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(CC(O)(F)C(F)(F)F)OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C13H16F4O3/c1-7(6-12(14,19)13(15,16)17)20-11(18)10-5-8-2-3-9(10)4-8/h2-3,7-10,19H,4-6H2,1H3
InChIKeyOGQCAWKGDRNLDF-UHFFFAOYSA-N
MW296.26 g/mol
LogP2.74
Rot. Bonds4

About (4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

(4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 59385655) has the molecular formula C13H16F4O3 and a molecular weight of 296.26 g/mol. Its IUPAC name is (4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID59385655
Molecular FormulaC13H16F4O3
Molecular Weight296.26 g/mol
Exact Mass296.10
IUPAC Name(4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(CC(O)(F)C(F)(F)F)OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C13H16F4O3/c1-7(6-12(14,19)13(15,16)17)20-11(18)10-5-8-2-3-9(10)4-8/h2-3,7-10,19H,4-6H2,1H3
InChIKeyOGQCAWKGDRNLDF-UHFFFAOYSA-N
XLogP2.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

1-cyclohexylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 69369090
1-hydroxypropyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22250739
[(2S)-1-ethoxy-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101371570
2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propan-2-yloxy]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 168788157
(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59000332
2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023936
(1,1-difluoro-3-hydroxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 70992434
1-(2-ethoxypropan-2-yloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012026
2,2,3,3-tetrafluoropropyl (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 122546116
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20826487
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051

Frequently Asked Questions

What is the IUPAC name of (4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 59385655) is (4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(CC(O)(F)C(F)(F)F)OC(=O)C1CC2C=CC1C2.
What is the InChIKey of (4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is OGQCAWKGDRNLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4O3/c1-7(6-12(14,19)13(15,16)17)20-11(18)10-5-8-2-3-9(10)4-8/h2-3,7-10,19H,4-6H2,1H3.
What are the key properties of (4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 296.26 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 59385655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).