[4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxybutan-2-yl] acetate

C13H15F5O4 — CID 21018017

IUPAC[4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxybutan-2-yl] acetate
SMILESCC(=O)OC(O)(C(F)(F)F)C(F)(F)C(O)C1CC2C=CC1C2
InChIInChI=1S/C13H15F5O4/c1-6(19)22-12(21,13(16,17)18)11(14,15)10(20)9-5-7-2-3-8(9)4-7/h2-3,7-10,20-21H,4-5H2,1H3
InChIKeyHSFVZNXBZYZNJQ-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.01
Rot. Bonds4

About [4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxybutan-2-yl] acetate

[4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxybutan-2-yl] acetate (PubChem CID 21018017) has the molecular formula C13H15F5O4 and a molecular weight of 330.25 g/mol. Its IUPAC name is [4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxybutan-2-yl] acetate.

Molecular Properties

Compound Name[4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxybutan-2-yl] acetate
PubChem CID21018017
Molecular FormulaC13H15F5O4
Molecular Weight330.25 g/mol
Exact Mass330.09
IUPAC Name[4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxybutan-2-yl] acetate
SMILESCC(=O)OC(O)(C(F)(F)F)C(F)(F)C(O)C1CC2C=CC1C2
InChIInChI=1S/C13H15F5O4/c1-6(19)22-12(21,13(16,17)18)11(14,15)10(20)9-5-7-2-3-8(9)4-7/h2-3,7-10,20-21H,4-5H2,1H3
InChIKeyHSFVZNXBZYZNJQ-UHFFFAOYSA-N
XLogP2.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[1,1,1,3,3-Pentafluoro-2-hydroxy-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] acetate
CID 21018010
[4-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxypentan-2-yl] acetate
CID 21018016
1-(2-Bicyclo[2.2.1]hept-5-enyl)-2,2,4,4,4-pentafluoro-3-methoxybutane-1,3-diol
CID 22237067
1-(Bicyclo[2.2.1]hept-5-en-2-yl)-2,2,4,4,4-pentafluorobutane-1,3,3-triol
CID 22237073
[3-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] acetate
CID 22278135
[1-(2-Bicyclo[2.2.1]hept-5-enyl)-2,2,2-trifluoroethyl] acetate
CID 22278140
5-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol
CID 23520721
6-(2-Bicyclo[2.2.1]hept-5-enyl)-3,3,5,5-tetrafluoro-4-methyl-2-(trifluoromethyl)oxane-2,4-diol
CID 57676374
[6,6-Difluoro-5-hydroxy-5-(trifluoromethyl)-4-oxatricyclo[6.2.1.02,7]undec-9-en-7-yl] acetate
CID 57676508
[5,5-Difluoro-4-hydroxy-6-methyl-4-(trifluoromethyl)-3-oxatricyclo[6.2.1.02,7]undec-9-en-6-yl] acetate
CID 57676514
6-(2-Bicyclo[2.2.1]hept-5-enyl)-3,3,5,5-tetrafluoro-2-(trifluoromethyl)oxane-2,4-diol
CID 57676516
[3-(2-Bicyclo[2.2.1]hept-5-enyl)-4,4-difluoro-5-hydroxy-5-(trifluoromethyl)oxolan-3-yl] acetate
CID 57676531

Frequently Asked Questions

What is the IUPAC name of [4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxybutan-2-yl] acetate?
The IUPAC name of [4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxybutan-2-yl] acetate (CID 21018017) is [4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxybutan-2-yl] acetate.
What is the SMILES notation for [4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxybutan-2-yl] acetate?
The canonical SMILES for [4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxybutan-2-yl] acetate is CC(=O)OC(O)(C(F)(F)F)C(F)(F)C(O)C1CC2C=CC1C2.
What is the InChIKey of [4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxybutan-2-yl] acetate?
The InChIKey is HSFVZNXBZYZNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F5O4/c1-6(19)22-12(21,13(16,17)18)11(14,15)10(20)9-5-7-2-3-8(9)4-7/h2-3,7-10,20-21H,4-5H2,1H3.
What are the key properties of [4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxybutan-2-yl] acetate?
[4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxybutan-2-yl] acetate has a molecular weight of 330.25 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxybutan-2-yl] acetate is sourced from PubChem (CID 21018017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).