4,4,5,5,6,6-hexafluoro-2-methylnon-2-enoic acid

C10H12F6O2 — CID 87262359

IUPAC4,4,5,5,6,6-hexafluoro-2-methylnon-2-enoic acid
SMILESCCCC(F)(F)C(F)(F)C(F)(F)C=C(C)C(=O)O
InChIInChI=1S/C10H12F6O2/c1-3-4-8(11,12)10(15,16)9(13,14)5-6(2)7(17)18/h5H,3-4H2,1-2H3,(H,17,18)
InChIKeyCQDCRELXDMVDPH-UHFFFAOYSA-N
MW278.19 g/mol
LogP3.72
Rot. Bonds6

About 4,4,5,5,6,6-hexafluoro-2-methylnon-2-enoic acid

4,4,5,5,6,6-hexafluoro-2-methylnon-2-enoic acid (PubChem CID 87262359) has the molecular formula C10H12F6O2 and a molecular weight of 278.19 g/mol. Its IUPAC name is 4,4,5,5,6,6-hexafluoro-2-methylnon-2-enoic acid.

Molecular Properties

Compound Name4,4,5,5,6,6-hexafluoro-2-methylnon-2-enoic acid
PubChem CID87262359
Molecular FormulaC10H12F6O2
Molecular Weight278.19 g/mol
Exact Mass278.07
IUPAC Name4,4,5,5,6,6-hexafluoro-2-methylnon-2-enoic acid
SMILESCCCC(F)(F)C(F)(F)C(F)(F)C=C(C)C(=O)O
InChIInChI=1S/C10H12F6O2/c1-3-4-8(11,12)10(15,16)9(13,14)5-6(2)7(17)18/h5H,3-4H2,1-2H3,(H,17,18)
InChIKeyCQDCRELXDMVDPH-UHFFFAOYSA-N
XLogP3.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 53.72
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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Related Compounds

(E)-4,4,5,5,6,6-hexafluoro-2-methylhex-2-enoic acid
CID 142715097
(E)-6,6,7,7,8,8,9,9,9-nonafluoro-2-methylnon-2-enoic acid
CID 87182274
5-(dimethylamino)-2-methylidenepentanoic acid;4,4,5,5,6,6,7,7-octafluoro-2-methyloct-2-enoic acid
CID 87655313
1,2,2,3,3,4,4-heptafluoroheptane-1,1-diol
CID 150787690
4-(2-carboxyprop-1-enoxy)-4-hydroxy-2-methyltridec-2-enoic acid
CID 118325726
1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorononan-1-ol
CID 87670862
4-(2-carboxyprop-1-enyl)-2,6-dimethyl-4-(2-methylbutan-2-yl)hepta-2,5-dienedioic acid
CID 54320826
10,10,11,11,12,12,13,13-octafluorohexadecan-1-ol
CID 121403306
3,3-difluorohexan-2-one;ethane
CID 144710349
3-fluoro-3-methylhexan-2-one
CID 157210993
2-ethylidene-4,4,5,5,6,6,6-heptafluorohexanoic acid
CID 87386052
(E)-4,4,5,6,6,6-hexafluoro-2-methylhex-2-enoic acid
CID 87441733

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6-hexafluoro-2-methylnon-2-enoic acid?
The IUPAC name of 4,4,5,5,6,6-hexafluoro-2-methylnon-2-enoic acid (CID 87262359) is 4,4,5,5,6,6-hexafluoro-2-methylnon-2-enoic acid.
What is the SMILES notation for 4,4,5,5,6,6-hexafluoro-2-methylnon-2-enoic acid?
The canonical SMILES for 4,4,5,5,6,6-hexafluoro-2-methylnon-2-enoic acid is CCCC(F)(F)C(F)(F)C(F)(F)C=C(C)C(=O)O.
What is the InChIKey of 4,4,5,5,6,6-hexafluoro-2-methylnon-2-enoic acid?
The InChIKey is CQDCRELXDMVDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F6O2/c1-3-4-8(11,12)10(15,16)9(13,14)5-6(2)7(17)18/h5H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 4,4,5,5,6,6-hexafluoro-2-methylnon-2-enoic acid?
4,4,5,5,6,6-hexafluoro-2-methylnon-2-enoic acid has a molecular weight of 278.19 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6-hexafluoro-2-methylnon-2-enoic acid is sourced from PubChem (CID 87262359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).