[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

C19H12F12O7 — CID 140514714

IUPAC[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
SMILESC=CC(=O)OC1(F)C(F)(F)C2(OC(=O)C=C)C(F)(F)C(O)(CF)C(F)(F)C(OC(=O)C=C)(C1(F)F)C2(F)F
InChIInChI=1S/C19H12F12O7/c1-4-8(32)36-12-14(21,22)11(35,7-20)15(23,24)13(16(12,25)26,37-9(33)5-2)18(29,30)19(31,17(12,27)28)38-10(34)6-3/h4-6,35H,1-3,7H2
InChIKeyNKTXNMLOSMFSAG-UHFFFAOYSA-N
MW580.27 g/mol
LogP3.22
Rot. Bonds7

About [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

[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 (PubChem CID 140514714) has the molecular formula C19H12F12O7 and a molecular weight of 580.27 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID140514714
Molecular FormulaC19H12F12O7
Molecular Weight580.27 g/mol
Exact Mass580.04
IUPAC Name[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
SMILESC=CC(=O)OC1(F)C(F)(F)C2(OC(=O)C=C)C(F)(F)C(O)(CF)C(F)(F)C(OC(=O)C=C)(C1(F)F)C2(F)F
InChIInChI=1S/C19H12F12O7/c1-4-8(32)36-12-14(21,22)11(35,7-20)15(23,24)13(16(12,25)26,37-9(33)5-2)18(29,30)19(31,17(12,27)28)38-10(34)6-3/h4-6,35H,1-3,7H2
InChIKeyNKTXNMLOSMFSAG-UHFFFAOYSA-N
XLogP3.22
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.27
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[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
[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
[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
[2,2,3,3,4,4,5,5,6,6-decafluoro-1-(trifluoromethyl)cyclohexyl] prop-2-enoate
CID 99769778
[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
[3,3,4,4,6,6,7,9,9-nonafluoro-7-(fluoromethyl)-1-bicyclo[3.3.1]nonanyl] prop-2-enoate;dihydrofluoride
CID 91583217
[2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] prop-2-enoate
CID 166810413
[3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate
CID 88577519
(2-fluoroacetyl) 2-fluoroacetate;methyl prop-2-enoate
CID 162057349
(1-ethenylcyclopropyl) prop-2-enoate
CID 22991067
(1-propylcyclononyl) prop-2-enoate
CID 141276110
(7-prop-2-enoyloxy-7-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 57103499

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)OC1(F)C(F)(F)C2(OC(=O)C=C)C(F)(F)C(O)(CF)C(F)(F)C(OC(=O)C=C)(C1(F)F)C2(F)F.
What is the InChIKey of [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?
The InChIKey is NKTXNMLOSMFSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F12O7/c1-4-8(32)36-12-14(21,22)11(35,7-20)15(23,24)13(16(12,25)26,37-9(33)5-2)18(29,30)19(31,17(12,27)28)38-10(34)6-3/h4-6,35H,1-3,7H2.
What are the key properties of [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?
[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 has a molecular weight of 580.27 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 140514714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).