2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyloxy)butanedioic acid

C19H25F9O6 — CID 175689499

IUPAC2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyloxy)butanedioic acid
SMILESO=C(O)CC(OC(=O)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C19H25F9O6/c20-16(21,17(22,23)18(24,25)19(26,27)28)10-8-6-4-2-1-3-5-7-9-14(31)34-12(15(32)33)11-13(29)30/h12H,1-11H2,(H,29,30)(H,32,33)
InChIKeyWMIFHQXAHRWMIK-UHFFFAOYSA-N
MW520.39 g/mol
LogP5.83
Rot. Bonds17

About 2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyloxy)butanedioic acid

2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyloxy)butanedioic acid (PubChem CID 175689499) has the molecular formula C19H25F9O6 and a molecular weight of 520.39 g/mol. Its IUPAC name is 2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyloxy)butanedioic acid.

Molecular Properties

Compound Name2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyloxy)butanedioic acid
PubChem CID175689499
Molecular FormulaC19H25F9O6
Molecular Weight520.39 g/mol
Exact Mass520.15
IUPAC Name2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyloxy)butanedioic acid
SMILESO=C(O)CC(OC(=O)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C19H25F9O6/c20-16(21,17(22,23)18(24,25)19(26,27)28)10-8-6-4-2-1-3-5-7-9-14(31)34-12(15(32)33)11-13(29)30/h12H,1-11H2,(H,29,30)(H,32,33)
InChIKeyWMIFHQXAHRWMIK-UHFFFAOYSA-N
XLogP5.83
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.39
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

24,24,25,25,26,26,27,27,27-nonafluoroheptacosanoic acid
CID 71357304
9,9,10,10,11,11,12,12,13,13,13-undecafluorotridecanoic acid
CID 101432379
12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyl chloride
CID 14375284
5,5,6,6,7,7,8,8,9,9,9-undecafluorononanoic acid
CID 18469837
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-tetratriacontafluorodocosane
CID 99769054
[(2R)-2-dodecanoyloxy-4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butyl]-trimethylazanium
CID 3006793
methyl 11,11,12,12,12-pentafluorododecanoate
CID 11324149
1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosafluorohexadecane
CID 12596031
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
2-amino-3-[2,3-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid
CID 24964562
2-pentacosanoyloxybutanoic acid
CID 138267114
2-hydroxy-3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylsulfanyl)propanoic acid
CID 163324166

Frequently Asked Questions

What is the IUPAC name of 2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyloxy)butanedioic acid?
The IUPAC name of 2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyloxy)butanedioic acid (CID 175689499) is 2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyloxy)butanedioic acid.
What is the SMILES notation for 2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyloxy)butanedioic acid?
The canonical SMILES for 2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyloxy)butanedioic acid is O=C(O)CC(OC(=O)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyloxy)butanedioic acid?
The InChIKey is WMIFHQXAHRWMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F9O6/c20-16(21,17(22,23)18(24,25)19(26,27)28)10-8-6-4-2-1-3-5-7-9-14(31)34-12(15(32)33)11-13(29)30/h12H,1-11H2,(H,29,30)(H,32,33).
What are the key properties of 2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyloxy)butanedioic acid?
2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyloxy)butanedioic acid has a molecular weight of 520.39 g/mol, XLogP of 5.83, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyloxy)butanedioic acid is sourced from PubChem (CID 175689499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).