6-(1,1,2,2,3,3,4,4,5,5-decafluoro-5-hydroxypentyl)peroxy-2,2,3,3,4,4,5,5,7,7-decafluorohept-6-en-1-ol

C12H4F20O4 — CID 21354878

About 6-(1,1,2,2,3,3,4,4,5,5-decafluoro-5-hydroxypentyl)peroxy-2,2,3,3,4,4,5,5,7,7-decafluorohept-6-en-1-ol

6-(1,1,2,2,3,3,4,4,5,5-decafluoro-5-hydroxypentyl)peroxy-2,2,3,3,4,4,5,5,7,7-decafluorohept-6-en-1-ol (PubChem CID 21354878) has the molecular formula C12H4F20O4 and a molecular weight of 592.12 g/mol. Its IUPAC name is 6-(1,1,2,2,3,3,4,4,5,5-decafluoro-5-hydroxypentyl)peroxy-2,2,3,3,4,4,5,5,7,7-decafluorohept-6-en-1-ol.

Molecular Properties

• Compound Name: 6-(1,1,2,2,3,3,4,4,5,5-decafluoro-5-hydroxypentyl)peroxy-2,2,3,3,4,4,5,5,7,7-decafluorohept-6-en-1-ol
• PubChem CID: 21354878
• Molecular Formula: C12H4F20O4
• Molecular Weight: 592.12 g/mol
• Exact Mass: 591.98
• IUPAC Name: 6-(1,1,2,2,3,3,4,4,5,5-decafluoro-5-hydroxypentyl)peroxy-2,2,3,3,4,4,5,5,7,7-decafluorohept-6-en-1-ol
• SMILES: OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(OOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)(F)F)=C(F)F
• InChI: InChI=1S/C12H4F20O4/c13-3(14)2(5(17,18)7(21,22)6(19,20)4(15,16)1-33)35-36-12(31,32)10(27,28)8(23,24)9(25,26)11(29,30)34/h33-34H,1H2
• InChIKey: XSGVBHUHJJTIHY-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.12
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 6-(1,1,2,2,3,3,4,4,5,5-decafluoro-5-hydroxypentyl)peroxy-2,2,3,3,4,4,5,5,7,7-decafluorohept-6-en-1-ol?

The IUPAC name of 6-(1,1,2,2,3,3,4,4,5,5-decafluoro-5-hydroxypentyl)peroxy-2,2,3,3,4,4,5,5,7,7-decafluorohept-6-en-1-ol (CID 21354878) is 6-(1,1,2,2,3,3,4,4,5,5-decafluoro-5-hydroxypentyl)peroxy-2,2,3,3,4,4,5,5,7,7-decafluorohept-6-en-1-ol.

What is the SMILES notation for 6-(1,1,2,2,3,3,4,4,5,5-decafluoro-5-hydroxypentyl)peroxy-2,2,3,3,4,4,5,5,7,7-decafluorohept-6-en-1-ol?

The canonical SMILES for 6-(1,1,2,2,3,3,4,4,5,5-decafluoro-5-hydroxypentyl)peroxy-2,2,3,3,4,4,5,5,7,7-decafluorohept-6-en-1-ol is OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(OOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)(F)F)=C(F)F.

What is the InChIKey of 6-(1,1,2,2,3,3,4,4,5,5-decafluoro-5-hydroxypentyl)peroxy-2,2,3,3,4,4,5,5,7,7-decafluorohept-6-en-1-ol?

The InChIKey is XSGVBHUHJJTIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F20O4/c13-3(14)2(5(17,18)7(21,22)6(19,20)4(15,16)1-33)35-36-12(31,32)10(27,28)8(23,24)9(25,26)11(29,30)34/h33-34H,1H2.

What are the key properties of 6-(1,1,2,2,3,3,4,4,5,5-decafluoro-5-hydroxypentyl)peroxy-2,2,3,3,4,4,5,5,7,7-decafluorohept-6-en-1-ol?

6-(1,1,2,2,3,3,4,4,5,5-decafluoro-5-hydroxypentyl)peroxy-2,2,3,3,4,4,5,5,7,7-decafluorohept-6-en-1-ol has a molecular weight of 592.12 g/mol, XLogP of 5.66, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,1,2,2,3,3,4,4,5,5-decafluoro-5-hydroxypentyl)peroxy-2,2,3,3,4,4,5,5,7,7-decafluorohept-6-en-1-ol is sourced from PubChem (CID 21354878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).