decyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate

C19H31F5N2O4 — CID 91730497

IUPACdecyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate
SMILESCCCCCCCCCCOC(=O)CN(C)C(=O)CN(C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H31F5N2O4/c1-4-5-6-7-8-9-10-11-12-30-16(28)14-25(2)15(27)13-26(3)17(29)18(20,21)19(22,23)24/h4-14H2,1-3H3
InChIKeyJHWOKZSTMJLIMS-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.78
Rot. Bonds14

About decyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate

decyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate (PubChem CID 91730497) has the molecular formula C19H31F5N2O4 and a molecular weight of 446.46 g/mol. Its IUPAC name is decyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate.

Molecular Properties

Compound Namedecyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate
PubChem CID91730497
Molecular FormulaC19H31F5N2O4
Molecular Weight446.46 g/mol
Exact Mass446.22
IUPAC Namedecyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate
SMILESCCCCCCCCCCOC(=O)CN(C)C(=O)CN(C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H31F5N2O4/c1-4-5-6-7-8-9-10-11-12-30-16(28)14-25(2)15(27)13-26(3)17(29)18(20,21)19(22,23)24/h4-14H2,1-3H3
InChIKeyJHWOKZSTMJLIMS-UHFFFAOYSA-N
XLogP3.78
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of decyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate?
The IUPAC name of decyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate (CID 91730497) is decyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate.
What is the SMILES notation for decyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate?
The canonical SMILES for decyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate is CCCCCCCCCCOC(=O)CN(C)C(=O)CN(C)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of decyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate?
The InChIKey is JHWOKZSTMJLIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F5N2O4/c1-4-5-6-7-8-9-10-11-12-30-16(28)14-25(2)15(27)13-26(3)17(29)18(20,21)19(22,23)24/h4-14H2,1-3H3.
What are the key properties of decyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate?
decyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate has a molecular weight of 446.46 g/mol, XLogP of 3.78, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate is sourced from PubChem (CID 91730497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).