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

C14H17F5O4 — CID 21018016

IUPAC[4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxypentan-2-yl] acetate
SMILESCC(=O)OC(O)(C(F)(F)F)C(F)(F)C(C)(O)C1CC2C=CC1C2
InChIInChI=1S/C14H17F5O4/c1-7(20)23-13(22,14(17,18)19)12(15,16)11(2,21)10-6-8-3-4-9(10)5-8/h3-4,8-10,21-22H,5-6H2,1-2H3
InChIKeyZREAKNCHADNHJN-UHFFFAOYSA-N
MW344.28 g/mol
LogP2.40
Rot. Bonds4

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

[4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxypentan-2-yl] acetate (PubChem CID 21018016) has the molecular formula C14H17F5O4 and a molecular weight of 344.28 g/mol. Its IUPAC name is [4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxypentan-2-yl] acetate.

Molecular Properties

Compound Name[4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxypentan-2-yl] acetate
PubChem CID21018016
Molecular FormulaC14H17F5O4
Molecular Weight344.28 g/mol
Exact Mass344.10
IUPAC Name[4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxypentan-2-yl] acetate
SMILESCC(=O)OC(O)(C(F)(F)F)C(F)(F)C(C)(O)C1CC2C=CC1C2
InChIInChI=1S/C14H17F5O4/c1-7(20)23-13(22,14(17,18)19)12(15,16)11(2,21)10-6-8-3-4-9(10)5-8/h3-4,8-10,21-22H,5-6H2,1-2H3
InChIKeyZREAKNCHADNHJN-UHFFFAOYSA-N
XLogP2.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 52.40
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
2-(2-Bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-4-(trifluoromethyl)hexane-2,4-diol
CID 21018014
[4-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxybutan-2-yl] acetate
CID 21018017
4-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2-methoxypentane-2,4-diol
CID 21018021
4-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2-methylpentane-2,4-diol
CID 21018022
4-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol
CID 22237070
[2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
CID 22278100
[2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate
CID 22278101
[2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
CID 22278130
[2-(2-Bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
CID 22278134
[3-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate
CID 22278142
Carbonic acid [1,1-bis(trifluoromethyl)-2-(norborna-5-ene-2-yl)ethyl]tert-butyl ester
CID 22278148

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-dihydroxypentan-2-yl] acetate?
The IUPAC name of [4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxypentan-2-yl] acetate (CID 21018016) is [4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxypentan-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-dihydroxypentan-2-yl] acetate?
The canonical SMILES for [4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxypentan-2-yl] acetate is CC(=O)OC(O)(C(F)(F)F)C(F)(F)C(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-dihydroxypentan-2-yl] acetate?
The InChIKey is ZREAKNCHADNHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F5O4/c1-7(20)23-13(22,14(17,18)19)12(15,16)11(2,21)10-6-8-3-4-9(10)5-8/h3-4,8-10,21-22H,5-6H2,1-2H3.
What are the key properties of [4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxypentan-2-yl] acetate?
[4-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxypentan-2-yl] acetate has a molecular weight of 344.28 g/mol, XLogP of 2.40, 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-dihydroxypentan-2-yl] acetate is sourced from PubChem (CID 21018016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).