2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)pent-2-enedioic acid

C17H12F18O4 — CID 173017823

IUPAC2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)pent-2-enedioic acid
SMILESO=C(O)CC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C17H12F18O4/c18-10(19,12(22,23)14(26,27)16(30,31)32)3-1-6(5-8(36)37)7(9(38)39)2-4-11(20,21)13(24,25)15(28,29)17(33,34)35/h1-5H2,(H,36,37)(H,38,39)
InChIKeyUUNZDUHAXCIWPE-UHFFFAOYSA-N
MW622.24 g/mol
LogP7.34
Rot. Bonds13

About 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)pent-2-enedioic acid

2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)pent-2-enedioic acid (PubChem CID 173017823) has the molecular formula C17H12F18O4 and a molecular weight of 622.24 g/mol. Its IUPAC name is 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)pent-2-enedioic acid.

Molecular Properties

Compound Name2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)pent-2-enedioic acid
PubChem CID173017823
Molecular FormulaC17H12F18O4
Molecular Weight622.24 g/mol
Exact Mass622.04
IUPAC Name2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)pent-2-enedioic acid
SMILESO=C(O)CC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C17H12F18O4/c18-10(19,12(22,23)14(26,27)16(30,31)32)3-1-6(5-8(36)37)7(9(38)39)2-4-11(20,21)13(24,25)15(28,29)17(33,34)35/h1-5H2,(H,36,37)(H,38,39)
InChIKeyUUNZDUHAXCIWPE-UHFFFAOYSA-N
XLogP7.34
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.24
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)pent-2-enedioic acid with MolForge

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Related Compounds

2,3-bis(3,3,5,5,6,6,7,7,8,8,8-undecafluorooctyl)but-2-enedioic acid
CID 90847082
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 3764764
5,5,6,6,7,7,8,8,9,9,9-undecafluorononanoic acid
CID 18469837
24,24,25,25,26,26,27,27,27-nonafluoroheptacosanoic acid
CID 71357304
3-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]propanoic acid
CID 163324471
3-[bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]propanoic acid
CID 163324470
9,9,10,10,11,11,12,12,13,13,13-undecafluorotridecanoic acid
CID 101432379
methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate
CID 46945110
5,5,6,6,7,7,8,8,9,9,11,11,12,12,13,13,14,14,14-nonadecafluoro-2-methylidenetetradecanoic acid
CID 118223460
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propanoic acid
CID 23533173
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)propanoic acid
CID 101007593
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid
CID 11783764

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)pent-2-enedioic acid?
The IUPAC name of 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)pent-2-enedioic acid (CID 173017823) is 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)pent-2-enedioic acid.
What is the SMILES notation for 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)pent-2-enedioic acid?
The canonical SMILES for 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)pent-2-enedioic acid is O=C(O)CC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)pent-2-enedioic acid?
The InChIKey is UUNZDUHAXCIWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F18O4/c18-10(19,12(22,23)14(26,27)16(30,31)32)3-1-6(5-8(36)37)7(9(38)39)2-4-11(20,21)13(24,25)15(28,29)17(33,34)35/h1-5H2,(H,36,37)(H,38,39).
What are the key properties of 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)pent-2-enedioic acid?
2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)pent-2-enedioic acid has a molecular weight of 622.24 g/mol, XLogP of 7.34, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)pent-2-enedioic acid is sourced from PubChem (CID 173017823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).