DPFLCA_5_n, n=4

C₁₂HF₂₁O₂ — CID 139596370

About DPFLCA_5_n, n=4

DPFLCA_5_n, n=4 (PubChem CID 139596370) has the molecular formula C₁₂HF₂₁O₂ and a molecular weight of 576.10 g/mol. Its IUPAC name is (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,11,11,12,12,12-henicosafluorododec-7-enoic acid.

Molecular Properties

• Compound Name: DPFLCA_5_n, n=4
• PubChem CID: 139596370
• Molecular Formula: C₁₂HF₂₁O₂
• Molecular Weight: 576.10 g/mol
• Exact Mass: 575.96
• IUPAC Name: (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,11,11,12,12,12-henicosafluorododec-7-enoic acid
• SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C12HF21O2/c13-1(2(14)5(17,18)8(23,24)11(29,30)12(31,32)33)4(15,16)7(21,22)10(27,28)9(25,26)6(19,20)3(34)35/h(H,34,35)/b2-1+
• InChIKey: OCDFFBCZZNVINH-OWOJBTEDSA-N
• XLogP: 6.87
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.10
LogP ≤ 5	6.87
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 DPFLCA_5_n, n=4?

The IUPAC name of DPFLCA_5_n, n=4 (CID 139596370) is (E)-2,2,3,3,4,4,5,5,6,6,7,8,9,9,10,10,11,11,12,12,12-henicosafluorododec-7-enoic acid.

What is the SMILES notation for DPFLCA_5_n, n=4?

The canonical SMILES for DPFLCA_5_n, n=4 is O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of DPFLCA_5_n, n=4?

The InChIKey is OCDFFBCZZNVINH-OWOJBTEDSA-N. The full InChI is InChI=1S/C12HF21O2/c13-1(2(14)5(17,18)8(23,24)11(29,30)12(31,32)33)4(15,16)7(21,22)10(27,28)9(25,26)6(19,20)3(34)35/h(H,34,35)/b2-1+.

What are the key properties of DPFLCA_5_n, n=4?

DPFLCA_5_n, n=4 has a molecular weight of 576.10 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for DPFLCA_5_n, n=4 is sourced from PubChem (CID 139596370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139596370 — identifiers, structure, computed properties (public domain)

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