ZSSGQKVHSWOMGP-UHFFFAOYSA-N

C₁₂H₁₃F₁₃O — CID 87061527

About ZSSGQKVHSWOMGP-UHFFFAOYSA-N

ZSSGQKVHSWOMGP-UHFFFAOYSA-N (PubChem CID 87061527) has the molecular formula C₁₂H₁₃F₁₃O and a molecular weight of 420.21 g/mol. Its IUPAC name is 3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecan-1-ol.

Molecular Properties

• Compound Name: ZSSGQKVHSWOMGP-UHFFFAOYSA-N
• PubChem CID: 87061527
• Molecular Formula: C₁₂H₁₃F₁₃O
• Molecular Weight: 420.21 g/mol
• Exact Mass: 420.08
• IUPAC Name: 3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecan-1-ol
• SMILES: OCCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)F
• InChI: InChI=1S/C12H13F13O/c13-7(14,1-2-9(17,18)10(19,20)5-6-26)8(15,16)3-4-11(21,22)12(23,24)25/h26H,1-6H2
• InChIKey: ZSSGQKVHSWOMGP-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.21
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ZSSGQKVHSWOMGP-UHFFFAOYSA-N?

The IUPAC name of ZSSGQKVHSWOMGP-UHFFFAOYSA-N (CID 87061527) is 3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecan-1-ol.

What is the SMILES notation for ZSSGQKVHSWOMGP-UHFFFAOYSA-N?

The canonical SMILES for ZSSGQKVHSWOMGP-UHFFFAOYSA-N is OCCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)F.

What is the InChIKey of ZSSGQKVHSWOMGP-UHFFFAOYSA-N?

The InChIKey is ZSSGQKVHSWOMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F13O/c13-7(14,1-2-9(17,18)10(19,20)5-6-26)8(15,16)3-4-11(21,22)12(23,24)25/h26H,1-6H2.

What are the key properties of ZSSGQKVHSWOMGP-UHFFFAOYSA-N?

ZSSGQKVHSWOMGP-UHFFFAOYSA-N has a molecular weight of 420.21 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for ZSSGQKVHSWOMGP-UHFFFAOYSA-N is sourced from PubChem (CID 87061527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87061527 — identifiers, structure, computed properties (public domain)

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