(E)-2,3,4,4,5,5,6,6,6-nonafluorohex-2-enoic acid

C6HF9O2 — CID 13433164

IUPAC(E)-2,3,4,4,5,5,6,6,6-nonafluorohex-2-enoic acid
SMILESO=C(O)/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6HF9O2/c7-1(3(16)17)2(8)4(9,10)5(11,12)6(13,14)15/h(H,16,17)/b2-1+
InChIKeyZHRXLKJGSKWIRQ-OWOJBTEDSA-N
MW276.05 g/mol
LogP3.05
Rot. Bonds3

About (E)-2,3,4,4,5,5,6,6,6-nonafluorohex-2-enoic acid

(E)-2,3,4,4,5,5,6,6,6-nonafluorohex-2-enoic acid (PubChem CID 13433164) has the molecular formula C6HF9O2 and a molecular weight of 276.05 g/mol. Its IUPAC name is (E)-2,3,4,4,5,5,6,6,6-nonafluorohex-2-enoic acid.

Molecular Properties

Compound Name(E)-2,3,4,4,5,5,6,6,6-nonafluorohex-2-enoic acid
PubChem CID13433164
Molecular FormulaC6HF9O2
Molecular Weight276.05 g/mol
Exact Mass275.98
IUPAC Name(E)-2,3,4,4,5,5,6,6,6-nonafluorohex-2-enoic acid
SMILESO=C(O)/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6HF9O2/c7-1(3(16)17)2(8)4(9,10)5(11,12)6(13,14)15/h(H,16,17)/b2-1+
InChIKeyZHRXLKJGSKWIRQ-OWOJBTEDSA-N
XLogP3.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.05
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2,3,4,4,5,5,6,6,6-nonafluorohex-2-enoic acid?
The IUPAC name of (E)-2,3,4,4,5,5,6,6,6-nonafluorohex-2-enoic acid (CID 13433164) is (E)-2,3,4,4,5,5,6,6,6-nonafluorohex-2-enoic acid.
What is the SMILES notation for (E)-2,3,4,4,5,5,6,6,6-nonafluorohex-2-enoic acid?
The canonical SMILES for (E)-2,3,4,4,5,5,6,6,6-nonafluorohex-2-enoic acid is O=C(O)/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-2,3,4,4,5,5,6,6,6-nonafluorohex-2-enoic acid?
The InChIKey is ZHRXLKJGSKWIRQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C6HF9O2/c7-1(3(16)17)2(8)4(9,10)5(11,12)6(13,14)15/h(H,16,17)/b2-1+.
What are the key properties of (E)-2,3,4,4,5,5,6,6,6-nonafluorohex-2-enoic acid?
(E)-2,3,4,4,5,5,6,6,6-nonafluorohex-2-enoic acid has a molecular weight of 276.05 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3,4,4,5,5,6,6,6-nonafluorohex-2-enoic acid is sourced from PubChem (CID 13433164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).