[1,3,3,4,4,5,6,6,7-nonafluoro-5,7-bis(fluoromethyl)cyclooctyl] prop-2-enoate;[1,3,4,4,5,6,6,7-octafluoro-3,5-bis(fluoromethyl)-7-hydroxycyclooctyl] prop-2-enoate;dihydrofluoride

C26H25F23O5 — CID 91248378

IUPAC[1,3,3,4,4,5,6,6,7-nonafluoro-5,7-bis(fluoromethyl)cyclooctyl] prop-2-enoate;[1,3,4,4,5,6,6,7-octafluoro-3,5-bis(fluoromethyl)-7-hydroxycyclooctyl] prop-2-enoate;dihydrofluoride
SMILESC=CC(=O)OC1(F)CC(F)(F)C(F)(F)C(F)(CF)C(F)(F)C(F)(CF)C1.C=CC(=O)OC1(F)CC(O)(F)C(F)(F)C(F)(CF)C(F)(F)C(F)(CF)C1.F.F
InChIInChI=1S/C13H11F11O2.C13H12F10O3.2FH/c1-2-7(25)26-9(17)3-8(16,5-14)12(21,22)10(18,6-15)13(23,24)11(19,20)4-9;1-2-7(24)26-9(17)3-8(16,5-14)12(20,21)10(18,6-15)13(22,23)11(19,25)4-9;;/h2H,1,3-6H2;2,25H,1,3-6H2;2*1H
InChIKeyHEGHQKAVLFVONT-UHFFFAOYSA-N
MW854.43 g/mol
LogP8.20
Rot. Bonds8

About [1,3,3,4,4,5,6,6,7-nonafluoro-5,7-bis(fluoromethyl)cyclooctyl] prop-2-enoate;[1,3,4,4,5,6,6,7-octafluoro-3,5-bis(fluoromethyl)-7-hydroxycyclooctyl] prop-2-enoate;dihydrofluoride

[1,3,3,4,4,5,6,6,7-nonafluoro-5,7-bis(fluoromethyl)cyclooctyl] prop-2-enoate;[1,3,4,4,5,6,6,7-octafluoro-3,5-bis(fluoromethyl)-7-hydroxycyclooctyl] prop-2-enoate;dihydrofluoride (PubChem CID 91248378) has the molecular formula C26H25F23O5 and a molecular weight of 854.43 g/mol. Its IUPAC name is [1,3,3,4,4,5,6,6,7-nonafluoro-5,7-bis(fluoromethyl)cyclooctyl] prop-2-enoate;[1,3,4,4,5,6,6,7-octafluoro-3,5-bis(fluoromethyl)-7-hydroxycyclooctyl] prop-2-enoate;dihydrofluoride.

Molecular Properties

Compound Name[1,3,3,4,4,5,6,6,7-nonafluoro-5,7-bis(fluoromethyl)cyclooctyl] prop-2-enoate;[1,3,4,4,5,6,6,7-octafluoro-3,5-bis(fluoromethyl)-7-hydroxycyclooctyl] prop-2-enoate;dihydrofluoride
PubChem CID91248378
Molecular FormulaC26H25F23O5
Molecular Weight854.43 g/mol
Exact Mass854.13
IUPAC Name[1,3,3,4,4,5,6,6,7-nonafluoro-5,7-bis(fluoromethyl)cyclooctyl] prop-2-enoate;[1,3,4,4,5,6,6,7-octafluoro-3,5-bis(fluoromethyl)-7-hydroxycyclooctyl] prop-2-enoate;dihydrofluoride
SMILESC=CC(=O)OC1(F)CC(F)(F)C(F)(F)C(F)(CF)C(F)(F)C(F)(CF)C1.C=CC(=O)OC1(F)CC(O)(F)C(F)(F)C(F)(CF)C(F)(F)C(F)(CF)C1.F.F
InChIInChI=1S/C13H11F11O2.C13H12F10O3.2FH/c1-2-7(25)26-9(17)3-8(16,5-14)12(21,22)10(18,6-15)13(23,24)11(19,20)4-9;1-2-7(24)26-9(17)3-8(16,5-14)12(20,21)10(18,6-15)13(22,23)11(19,25)4-9;;/h2H,1,3-6H2;2,25H,1,3-6H2;2*1H
InChIKeyHEGHQKAVLFVONT-UHFFFAOYSA-N
XLogP8.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.43
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [1,3,3,4,4,5,6,6,7-nonafluoro-5,7-bis(fluoromethyl)cyclooctyl] prop-2-enoate;[1,3,4,4,5,6,6,7-octafluoro-3,5-bis(fluoromethyl)-7-hydroxycyclooctyl] prop-2-enoate;dihydrofluoride with MolForge

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Related Compounds

[2,2,3,4,4,6,6,7,9,9-decafluoro-3-(fluoromethyl)-5-hydroxy-7-prop-2-enoyloxy-1-bicyclo[3.3.1]nonanyl] prop-2-enoate
CID 140514702
[2,2,3,4,4,6,6,7,9,9-decafluoro-3-(fluoromethyl)-5,7-di(prop-2-enoyloxy)-1-bicyclo[3.3.1]nonanyl] prop-2-enoate
CID 140514705
[3,3,4,4,6,6,7,9,9-nonafluoro-7-(fluoromethyl)-1-bicyclo[3.3.1]nonanyl] prop-2-enoate;dihydrofluoride
CID 91583217
[2,2,3,4,4,6,6,8,8,9,9-undecafluoro-7-(fluoromethyl)-7-hydroxy-3,5-di(prop-2-enoyloxy)-1-bicyclo[3.3.1]nonanyl] prop-2-enoate
CID 140514714
[2,2,4,4,6,6,8,8,9,9,10,10-dodecafluoro-3-hydroxy-5,7-di(prop-2-enoyloxy)-1-adamantyl] prop-2-enoate
CID 89354552
(1-ethenylcyclopropyl) prop-2-enoate
CID 22991067
[2,2,3,3,4,4,5,5,6,6-decafluoro-1-(trifluoromethyl)cyclohexyl] prop-2-enoate
CID 99769778
[2-[2-(2-prop-2-enoyloxyoxetan-2-yl)ethyl]oxetan-2-yl] prop-2-enoate
CID 175067757
[3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate
CID 88577519
(5-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) prop-2-enoate
CID 154537210
(5-fluoro-2-propan-2-yl-2-adamantyl) prop-2-enoate
CID 58734807
(7-prop-2-enoyloxy-7-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 57103499

Frequently Asked Questions

What is the IUPAC name of [1,3,3,4,4,5,6,6,7-nonafluoro-5,7-bis(fluoromethyl)cyclooctyl] prop-2-enoate;[1,3,4,4,5,6,6,7-octafluoro-3,5-bis(fluoromethyl)-7-hydroxycyclooctyl] prop-2-enoate;dihydrofluoride?
The IUPAC name of [1,3,3,4,4,5,6,6,7-nonafluoro-5,7-bis(fluoromethyl)cyclooctyl] prop-2-enoate;[1,3,4,4,5,6,6,7-octafluoro-3,5-bis(fluoromethyl)-7-hydroxycyclooctyl] prop-2-enoate;dihydrofluoride (CID 91248378) is [1,3,3,4,4,5,6,6,7-nonafluoro-5,7-bis(fluoromethyl)cyclooctyl] prop-2-enoate;[1,3,4,4,5,6,6,7-octafluoro-3,5-bis(fluoromethyl)-7-hydroxycyclooctyl] prop-2-enoate;dihydrofluoride.
What is the SMILES notation for [1,3,3,4,4,5,6,6,7-nonafluoro-5,7-bis(fluoromethyl)cyclooctyl] prop-2-enoate;[1,3,4,4,5,6,6,7-octafluoro-3,5-bis(fluoromethyl)-7-hydroxycyclooctyl] prop-2-enoate;dihydrofluoride?
The canonical SMILES for [1,3,3,4,4,5,6,6,7-nonafluoro-5,7-bis(fluoromethyl)cyclooctyl] prop-2-enoate;[1,3,4,4,5,6,6,7-octafluoro-3,5-bis(fluoromethyl)-7-hydroxycyclooctyl] prop-2-enoate;dihydrofluoride is C=CC(=O)OC1(F)CC(F)(F)C(F)(F)C(F)(CF)C(F)(F)C(F)(CF)C1.C=CC(=O)OC1(F)CC(O)(F)C(F)(F)C(F)(CF)C(F)(F)C(F)(CF)C1.F.F.
What is the InChIKey of [1,3,3,4,4,5,6,6,7-nonafluoro-5,7-bis(fluoromethyl)cyclooctyl] prop-2-enoate;[1,3,4,4,5,6,6,7-octafluoro-3,5-bis(fluoromethyl)-7-hydroxycyclooctyl] prop-2-enoate;dihydrofluoride?
The InChIKey is HEGHQKAVLFVONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F11O2.C13H12F10O3.2FH/c1-2-7(25)26-9(17)3-8(16,5-14)12(21,22)10(18,6-15)13(23,24)11(19,20)4-9;1-2-7(24)26-9(17)3-8(16,5-14)12(20,21)10(18,6-15)13(22,23)11(19,25)4-9;;/h2H,1,3-6H2;2,25H,1,3-6H2;2*1H.
What are the key properties of [1,3,3,4,4,5,6,6,7-nonafluoro-5,7-bis(fluoromethyl)cyclooctyl] prop-2-enoate;[1,3,4,4,5,6,6,7-octafluoro-3,5-bis(fluoromethyl)-7-hydroxycyclooctyl] prop-2-enoate;dihydrofluoride?
[1,3,3,4,4,5,6,6,7-nonafluoro-5,7-bis(fluoromethyl)cyclooctyl] prop-2-enoate;[1,3,4,4,5,6,6,7-octafluoro-3,5-bis(fluoromethyl)-7-hydroxycyclooctyl] prop-2-enoate;dihydrofluoride has a molecular weight of 854.43 g/mol, XLogP of 8.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3,3,4,4,5,6,6,7-nonafluoro-5,7-bis(fluoromethyl)cyclooctyl] prop-2-enoate;[1,3,4,4,5,6,6,7-octafluoro-3,5-bis(fluoromethyl)-7-hydroxycyclooctyl] prop-2-enoate;dihydrofluoride is sourced from PubChem (CID 91248378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).