3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoic acid

C25H15F34NO3 — CID 11491613

IUPAC3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoic acid
SMILESO=C(O)CCN(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H15F34NO3/c26-10(27,12(30,31)14(34,35)16(38,39)18(42,43)20(46,47)22(50,51)24(54,55)56)4-1-6-60(7-3-9(62)63)8(61)2-5-11(28,29)13(32,33)15(36,37)17(40,41)19(44,45)21(48,49)23(52,53)25(57,58)59/h1-7H2,(H,62,63)
InChIKeyRVBMLNIXVUBGEO-UHFFFAOYSA-N
MW1023.33 g/mol
LogP11.87
Rot. Bonds22

About 3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoic acid

3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoic acid (PubChem CID 11491613) has the molecular formula C25H15F34NO3 and a molecular weight of 1023.33 g/mol. Its IUPAC name is 3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoic acid
PubChem CID11491613
Molecular FormulaC25H15F34NO3
Molecular Weight1023.33 g/mol
Exact Mass1023.05
IUPAC Name3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoic acid
SMILESO=C(O)CCN(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H15F34NO3/c26-10(27,12(30,31)14(34,35)16(38,39)18(42,43)20(46,47)22(50,51)24(54,55)56)4-1-6-60(7-3-9(62)63)8(61)2-5-11(28,29)13(32,33)15(36,37)17(40,41)19(44,45)21(48,49)23(52,53)25(57,58)59/h1-7H2,(H,62,63)
InChIKeyRVBMLNIXVUBGEO-UHFFFAOYSA-N
XLogP11.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.33
LogP ≤ 511.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoic acid?
The IUPAC name of 3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoic acid (CID 11491613) is 3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoic acid.
What is the SMILES notation for 3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoic acid?
The canonical SMILES for 3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoic acid is O=C(O)CCN(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoic acid?
The InChIKey is RVBMLNIXVUBGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F34NO3/c26-10(27,12(30,31)14(34,35)16(38,39)18(42,43)20(46,47)22(50,51)24(54,55)56)4-1-6-60(7-3-9(62)63)8(61)2-5-11(28,29)13(32,33)15(36,37)17(40,41)19(44,45)21(48,49)23(52,53)25(57,58)59/h1-7H2,(H,62,63).
What are the key properties of 3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoic acid?
3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoic acid has a molecular weight of 1023.33 g/mol, XLogP of 11.87, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoic acid is sourced from PubChem (CID 11491613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).