(Z)-3,4,4,5,5,6,6,7,7-nonafluoro-7-[3-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)oxiran-2-yl]hept-2-enoic acid

C12H3F17O3 — CID 172915002

IUPAC(Z)-3,4,4,5,5,6,6,7,7-nonafluoro-7-[3-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)oxiran-2-yl]hept-2-enoic acid
SMILESO=C(O)/C=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1OC1(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H3F17O3/c13-2(1-3(30)31)5(14,15)8(19,20)9(21,22)6(16,17)4-7(18,32-4)10(23,24)11(25,26)12(27,28)29/h1,4H,(H,30,31)/b2-1-
InChIKeyIZAYPKWAXSOCAU-UPHRSURJSA-N
MW518.12 g/mol
LogP5.36
Rot. Bonds8

About (Z)-3,4,4,5,5,6,6,7,7-nonafluoro-7-[3-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)oxiran-2-yl]hept-2-enoic acid

(Z)-3,4,4,5,5,6,6,7,7-nonafluoro-7-[3-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)oxiran-2-yl]hept-2-enoic acid (PubChem CID 172915002) has the molecular formula C12H3F17O3 and a molecular weight of 518.12 g/mol. Its IUPAC name is (Z)-3,4,4,5,5,6,6,7,7-nonafluoro-7-[3-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)oxiran-2-yl]hept-2-enoic acid.

Molecular Properties

Compound Name(Z)-3,4,4,5,5,6,6,7,7-nonafluoro-7-[3-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)oxiran-2-yl]hept-2-enoic acid
PubChem CID172915002
Molecular FormulaC12H3F17O3
Molecular Weight518.12 g/mol
Exact Mass517.98
IUPAC Name(Z)-3,4,4,5,5,6,6,7,7-nonafluoro-7-[3-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)oxiran-2-yl]hept-2-enoic acid
SMILESO=C(O)/C=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1OC1(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H3F17O3/c13-2(1-3(30)31)5(14,15)8(19,20)9(21,22)6(16,17)4-7(18,32-4)10(23,24)11(25,26)12(27,28)29/h1,4H,(H,30,31)/b2-1-
InChIKeyIZAYPKWAXSOCAU-UPHRSURJSA-N
XLogP5.36
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.12
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-3,4,4,5,5,6,6,7,7-nonafluoro-7-[3-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)oxiran-2-yl]hept-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3,4,4,5,5,6,6,7,7-nonafluoro-7-[3-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)oxiran-2-yl]hept-2-enoic acid?
The IUPAC name of (Z)-3,4,4,5,5,6,6,7,7-nonafluoro-7-[3-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)oxiran-2-yl]hept-2-enoic acid (CID 172915002) is (Z)-3,4,4,5,5,6,6,7,7-nonafluoro-7-[3-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)oxiran-2-yl]hept-2-enoic acid.
What is the SMILES notation for (Z)-3,4,4,5,5,6,6,7,7-nonafluoro-7-[3-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)oxiran-2-yl]hept-2-enoic acid?
The canonical SMILES for (Z)-3,4,4,5,5,6,6,7,7-nonafluoro-7-[3-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)oxiran-2-yl]hept-2-enoic acid is O=C(O)/C=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1OC1(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (Z)-3,4,4,5,5,6,6,7,7-nonafluoro-7-[3-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)oxiran-2-yl]hept-2-enoic acid?
The InChIKey is IZAYPKWAXSOCAU-UPHRSURJSA-N. The full InChI is InChI=1S/C12H3F17O3/c13-2(1-3(30)31)5(14,15)8(19,20)9(21,22)6(16,17)4-7(18,32-4)10(23,24)11(25,26)12(27,28)29/h1,4H,(H,30,31)/b2-1-.
What are the key properties of (Z)-3,4,4,5,5,6,6,7,7-nonafluoro-7-[3-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)oxiran-2-yl]hept-2-enoic acid?
(Z)-3,4,4,5,5,6,6,7,7-nonafluoro-7-[3-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)oxiran-2-yl]hept-2-enoic acid has a molecular weight of 518.12 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,4,4,5,5,6,6,7,7-nonafluoro-7-[3-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)oxiran-2-yl]hept-2-enoic acid is sourced from PubChem (CID 172915002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).