[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-formyloxy-2,11-di(prop-2-enoyloxy)dodecyl] prop-2-enoate

C22H20F12O8 — CID 20668050

IUPAC[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-formyloxy-2,11-di(prop-2-enoyloxy)dodecyl] prop-2-enoate
SMILESC=CC(=O)OCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(COC=O)OC(=O)C=C)OC(=O)C=C
InChIInChI=1S/C22H20F12O8/c1-4-14(36)40-10-13(42-16(38)6-3)8-18(25,26)20(29,30)22(33,34)21(31,32)19(27,28)17(23,24)7-12(9-39-11-35)41-15(37)5-2/h4-6,11-13H,1-3,7-10H2
InChIKeyZSUXHKPAOAMSQS-UHFFFAOYSA-N
MW640.37 g/mol
LogP4.68
Rot. Bonds19

About [4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-formyloxy-2,11-di(prop-2-enoyloxy)dodecyl] prop-2-enoate

[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-formyloxy-2,11-di(prop-2-enoyloxy)dodecyl] prop-2-enoate (PubChem CID 20668050) has the molecular formula C22H20F12O8 and a molecular weight of 640.37 g/mol. Its IUPAC name is [4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-formyloxy-2,11-di(prop-2-enoyloxy)dodecyl] prop-2-enoate.

Molecular Properties

Compound Name[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-formyloxy-2,11-di(prop-2-enoyloxy)dodecyl] prop-2-enoate
PubChem CID20668050
Molecular FormulaC22H20F12O8
Molecular Weight640.37 g/mol
Exact Mass640.10
IUPAC Name[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-formyloxy-2,11-di(prop-2-enoyloxy)dodecyl] prop-2-enoate
SMILESC=CC(=O)OCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(COC=O)OC(=O)C=C)OC(=O)C=C
InChIInChI=1S/C22H20F12O8/c1-4-14(36)40-10-13(42-16(38)6-3)8-18(25,26)20(29,30)22(33,34)21(31,32)19(27,28)17(23,24)7-12(9-39-11-35)41-15(37)5-2/h4-6,11-13H,1-3,7-10H2
InChIKeyZSUXHKPAOAMSQS-UHFFFAOYSA-N
XLogP4.68
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.37
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-formyloxy-2,11-di(prop-2-enoyloxy)dodecyl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-formyloxy-2,11-di(prop-2-enoyloxy)dodecyl] prop-2-enoate?
The IUPAC name of [4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-formyloxy-2,11-di(prop-2-enoyloxy)dodecyl] prop-2-enoate (CID 20668050) is [4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-formyloxy-2,11-di(prop-2-enoyloxy)dodecyl] prop-2-enoate.
What is the SMILES notation for [4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-formyloxy-2,11-di(prop-2-enoyloxy)dodecyl] prop-2-enoate?
The canonical SMILES for [4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-formyloxy-2,11-di(prop-2-enoyloxy)dodecyl] prop-2-enoate is C=CC(=O)OCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(COC=O)OC(=O)C=C)OC(=O)C=C.
What is the InChIKey of [4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-formyloxy-2,11-di(prop-2-enoyloxy)dodecyl] prop-2-enoate?
The InChIKey is ZSUXHKPAOAMSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F12O8/c1-4-14(36)40-10-13(42-16(38)6-3)8-18(25,26)20(29,30)22(33,34)21(31,32)19(27,28)17(23,24)7-12(9-39-11-35)41-15(37)5-2/h4-6,11-13H,1-3,7-10H2.
What are the key properties of [4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-formyloxy-2,11-di(prop-2-enoyloxy)dodecyl] prop-2-enoate?
[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-formyloxy-2,11-di(prop-2-enoyloxy)dodecyl] prop-2-enoate has a molecular weight of 640.37 g/mol, XLogP of 4.68, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-formyloxy-2,11-di(prop-2-enoyloxy)dodecyl] prop-2-enoate is sourced from PubChem (CID 20668050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).