bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate

C16H12F18O4 — CID 58090242

IUPACbis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate
SMILESO=C(CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H12F18O4/c17-9(18,11(21,22)13(25,26)15(29,30)31)3-5-37-7(35)1-2-8(36)38-6-4-10(19,20)12(23,24)14(27,28)16(32,33)34/h1-6H2
InChIKeyDVQHEDSMPBFNOO-UHFFFAOYSA-N
MW610.23 g/mol
LogP6.57
Rot. Bonds13

About bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate

bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate (PubChem CID 58090242) has the molecular formula C16H12F18O4 and a molecular weight of 610.23 g/mol. Its IUPAC name is bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate.

Molecular Properties

Compound Namebis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate
PubChem CID58090242
Molecular FormulaC16H12F18O4
Molecular Weight610.23 g/mol
Exact Mass610.04
IUPAC Namebis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate
SMILESO=C(CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H12F18O4/c17-9(18,11(21,22)13(25,26)15(29,30)31)3-5-37-7(35)1-2-8(36)38-6-4-10(19,20)12(23,24)14(27,28)16(32,33)34/h1-6H2
InChIKeyDVQHEDSMPBFNOO-UHFFFAOYSA-N
XLogP6.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.23
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate?
The IUPAC name of bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate (CID 58090242) is bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate.
What is the SMILES notation for bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate?
The canonical SMILES for bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate is O=C(CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate?
The InChIKey is DVQHEDSMPBFNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F18O4/c17-9(18,11(21,22)13(25,26)15(29,30)31)3-5-37-7(35)1-2-8(36)38-6-4-10(19,20)12(23,24)14(27,28)16(32,33)34/h1-6H2.
What are the key properties of bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate?
bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate has a molecular weight of 610.23 g/mol, XLogP of 6.57, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate is sourced from PubChem (CID 58090242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).