2-(2-ethylhexyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid

C15H20F6O4 — CID 91242756

IUPAC2-(2-ethylhexyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid
SMILESCCCCC(CC)CC(C(=O)O)=C(C(=O)O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H20F6O4/c1-3-5-6-8(4-2)7-9(12(22)23)10(13(24)25)11(14(16,17)18)15(19,20)21/h8,11H,3-7H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyHVSGGCKAINFXFS-UHFFFAOYSA-N
MW378.31 g/mol
LogP4.80
Rot. Bonds9

About 2-(2-ethylhexyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid

2-(2-ethylhexyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid (PubChem CID 91242756) has the molecular formula C15H20F6O4 and a molecular weight of 378.31 g/mol. Its IUPAC name is 2-(2-ethylhexyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid.

Molecular Properties

Compound Name2-(2-ethylhexyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid
PubChem CID91242756
Molecular FormulaC15H20F6O4
Molecular Weight378.31 g/mol
Exact Mass378.13
IUPAC Name2-(2-ethylhexyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid
SMILESCCCCC(CC)CC(C(=O)O)=C(C(=O)O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H20F6O4/c1-3-5-6-8(4-2)7-9(12(22)23)10(13(24)25)11(14(16,17)18)15(19,20)21/h8,11H,3-7H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyHVSGGCKAINFXFS-UHFFFAOYSA-N
XLogP4.80
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid?
The IUPAC name of 2-(2-ethylhexyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid (CID 91242756) is 2-(2-ethylhexyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid.
What is the SMILES notation for 2-(2-ethylhexyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid?
The canonical SMILES for 2-(2-ethylhexyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid is CCCCC(CC)CC(C(=O)O)=C(C(=O)O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(2-ethylhexyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid?
The InChIKey is HVSGGCKAINFXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F6O4/c1-3-5-6-8(4-2)7-9(12(22)23)10(13(24)25)11(14(16,17)18)15(19,20)21/h8,11H,3-7H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-(2-ethylhexyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid?
2-(2-ethylhexyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid has a molecular weight of 378.31 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)but-2-enedioic acid is sourced from PubChem (CID 91242756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).