5-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzene-1,3-dicarboxylic acid

C17H5F17O5 — CID 5149639

IUPAC5-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(OC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)cc(C(=O)O)c1
InChIInChI=1S/C17H5F17O5/c18-11(14(23,24)25,15(26,27)28)7(12(19,16(29,30)31)17(32,33)34)8(13(20,21)22)39-6-2-4(9(35)36)1-5(3-6)10(37)38/h1-3H,(H,35,36)(H,37,38)
InChIKeyLDLRRXSIVVBDSG-UHFFFAOYSA-N
MW612.19 g/mol
LogP6.94
Rot. Bonds6

About 5-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzene-1,3-dicarboxylic acid

5-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzene-1,3-dicarboxylic acid (PubChem CID 5149639) has the molecular formula C17H5F17O5 and a molecular weight of 612.19 g/mol. Its IUPAC name is 5-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzene-1,3-dicarboxylic acid
PubChem CID5149639
Molecular FormulaC17H5F17O5
Molecular Weight612.19 g/mol
Exact Mass611.99
IUPAC Name5-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(OC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)cc(C(=O)O)c1
InChIInChI=1S/C17H5F17O5/c18-11(14(23,24)25,15(26,27)28)7(12(19,16(29,30)31)17(32,33)34)8(13(20,21)22)39-6-2-4(9(35)36)1-5(3-6)10(37)38/h1-3H,(H,35,36)(H,37,38)
InChIKeyLDLRRXSIVVBDSG-UHFFFAOYSA-N
XLogP6.94
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.19
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 5-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzene-1,3-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzene-1,3-dicarboxylic acid (CID 5149639) is 5-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzene-1,3-dicarboxylic acid is O=C(O)c1cc(OC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)cc(C(=O)O)c1.
What is the InChIKey of 5-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzene-1,3-dicarboxylic acid?
The InChIKey is LDLRRXSIVVBDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H5F17O5/c18-11(14(23,24)25,15(26,27)28)7(12(19,16(29,30)31)17(32,33)34)8(13(20,21)22)39-6-2-4(9(35)36)1-5(3-6)10(37)38/h1-3H,(H,35,36)(H,37,38).
What are the key properties of 5-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzene-1,3-dicarboxylic acid?
5-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzene-1,3-dicarboxylic acid has a molecular weight of 612.19 g/mol, XLogP of 6.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 5149639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).