(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoic acid

C7H3F9O2 — CID 165362589

IUPAC(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoic acid
SMILESO=C(O)/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H3F9O2/c8-4(9,2-1-3(17)18)5(10,11)6(12,13)7(14,15)16/h1-2H,(H,17,18)/b2-1+
InChIKeyOYQPFWFQTWYFRR-OWOJBTEDSA-N
MW290.08 g/mol
LogP3.10
Rot. Bonds4

About (E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoic acid

(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoic acid (PubChem CID 165362589) has the molecular formula C7H3F9O2 and a molecular weight of 290.08 g/mol. Its IUPAC name is (E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoic acid.

Molecular Properties

Compound Name(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoic acid
PubChem CID165362589
Molecular FormulaC7H3F9O2
Molecular Weight290.08 g/mol
Exact Mass290.00
IUPAC Name(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoic acid
SMILESO=C(O)/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H3F9O2/c8-4(9,2-1-3(17)18)5(10,11)6(12,13)7(14,15)16/h1-2H,(H,17,18)/b2-1+
InChIKeyOYQPFWFQTWYFRR-OWOJBTEDSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.08
LogP ≤ 53.10
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)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoic acid?
The IUPAC name of (E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoic acid (CID 165362589) is (E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoic acid.
What is the SMILES notation for (E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoic acid?
The canonical SMILES for (E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoic acid is O=C(O)/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoic acid?
The InChIKey is OYQPFWFQTWYFRR-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H3F9O2/c8-4(9,2-1-3(17)18)5(10,11)6(12,13)7(14,15)16/h1-2H,(H,17,18)/b2-1+.
What are the key properties of (E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoic acid?
(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoic acid has a molecular weight of 290.08 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enoic acid is sourced from PubChem (CID 165362589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).