2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,12,12-icosafluoro-11-hydroperoxydodec-11-enoic acid

C12H2F20O4 — CID 20583713

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,12,12-icosafluoro-11-hydroperoxydodec-11-enoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(OO)=C(F)F
InChIInChI=1S/C12H2F20O4/c13-2(14)1(36-35)4(15,16)6(19,20)8(23,24)10(27,28)12(31,32)11(29,30)9(25,26)7(21,22)5(17,18)3(33)34/h35H,(H,33,34)
InChIKeyVEUCGUDMNBIVJM-UHFFFAOYSA-N
MW590.10 g/mol
LogP6.39
Rot. Bonds11

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,12,12-icosafluoro-11-hydroperoxydodec-11-enoic acid

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,12,12-icosafluoro-11-hydroperoxydodec-11-enoic acid (PubChem CID 20583713) has the molecular formula C12H2F20O4 and a molecular weight of 590.10 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,12,12-icosafluoro-11-hydroperoxydodec-11-enoic acid.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,12,12-icosafluoro-11-hydroperoxydodec-11-enoic acid
PubChem CID20583713
Molecular FormulaC12H2F20O4
Molecular Weight590.10 g/mol
Exact Mass589.96
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,12,12-icosafluoro-11-hydroperoxydodec-11-enoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(OO)=C(F)F
InChIInChI=1S/C12H2F20O4/c13-2(14)1(36-35)4(15,16)6(19,20)8(23,24)10(27,28)12(31,32)11(29,30)9(25,26)7(21,22)5(17,18)3(33)34/h35H,(H,33,34)
InChIKeyVEUCGUDMNBIVJM-UHFFFAOYSA-N
XLogP6.39
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.10
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,12,12-icosafluoro-11-hydroperoxydodec-11-enoic acid?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,12,12-icosafluoro-11-hydroperoxydodec-11-enoic acid (CID 20583713) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,12,12-icosafluoro-11-hydroperoxydodec-11-enoic acid.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,12,12-icosafluoro-11-hydroperoxydodec-11-enoic acid?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,12,12-icosafluoro-11-hydroperoxydodec-11-enoic acid is O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(OO)=C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,12,12-icosafluoro-11-hydroperoxydodec-11-enoic acid?
The InChIKey is VEUCGUDMNBIVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F20O4/c13-2(14)1(36-35)4(15,16)6(19,20)8(23,24)10(27,28)12(31,32)11(29,30)9(25,26)7(21,22)5(17,18)3(33)34/h35H,(H,33,34).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,12,12-icosafluoro-11-hydroperoxydodec-11-enoic acid?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,12,12-icosafluoro-11-hydroperoxydodec-11-enoic acid has a molecular weight of 590.10 g/mol, XLogP of 6.39, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,12,12-icosafluoro-11-hydroperoxydodec-11-enoic acid is sourced from PubChem (CID 20583713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).