1-O-(2-ethylhexyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate

C17H26F6O4 — CID 91695596

IUPAC1-O-(2-ethylhexyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C17H26F6O4/c1-3-5-7-12(4-2)10-26-13(24)8-6-9-14(25)27-11-16(19,20)15(18)17(21,22)23/h12,15H,3-11H2,1-2H3
InChIKeyVWYDICWQKUBICZ-UHFFFAOYSA-N
MW408.38 g/mol
LogP5.00
Rot. Bonds13

About 1-O-(2-ethylhexyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate

1-O-(2-ethylhexyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate (PubChem CID 91695596) has the molecular formula C17H26F6O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is 1-O-(2-ethylhexyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate.

Molecular Properties

Compound Name1-O-(2-ethylhexyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate
PubChem CID91695596
Molecular FormulaC17H26F6O4
Molecular Weight408.38 g/mol
Exact Mass408.17
IUPAC Name1-O-(2-ethylhexyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C17H26F6O4/c1-3-5-7-12(4-2)10-26-13(24)8-6-9-14(25)27-11-16(19,20)15(18)17(21,22)23/h12,15H,3-11H2,1-2H3
InChIKeyVWYDICWQKUBICZ-UHFFFAOYSA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-(2-ethylhexyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate 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 1-O-(2-ethylhexyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate?
The IUPAC name of 1-O-(2-ethylhexyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate (CID 91695596) is 1-O-(2-ethylhexyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate.
What is the SMILES notation for 1-O-(2-ethylhexyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate?
The canonical SMILES for 1-O-(2-ethylhexyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate is CCCCC(CC)COC(=O)CCCC(=O)OCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1-O-(2-ethylhexyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate?
The InChIKey is VWYDICWQKUBICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F6O4/c1-3-5-7-12(4-2)10-26-13(24)8-6-9-14(25)27-11-16(19,20)15(18)17(21,22)23/h12,15H,3-11H2,1-2H3.
What are the key properties of 1-O-(2-ethylhexyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate?
1-O-(2-ethylhexyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate has a molecular weight of 408.38 g/mol, XLogP of 5.00, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-ethylhexyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate is sourced from PubChem (CID 91695596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).