octadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate

C27H48F5NO3 — CID 91736798

IUPACoctadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)CC
InChIInChI=1S/C27H48F5NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36-24(34)23(22(3)5-2)33-25(35)26(28,29)27(30,31)32/h22-23H,4-21H2,1-3H3,(H,33,35)
InChIKeyWGPGNDUOQQLCIQ-UHFFFAOYSA-N
MW529.68 g/mol
LogP8.52
Rot. Bonds22

About octadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate

octadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate (PubChem CID 91736798) has the molecular formula C27H48F5NO3 and a molecular weight of 529.68 g/mol. Its IUPAC name is octadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate.

Molecular Properties

Compound Nameoctadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
PubChem CID91736798
Molecular FormulaC27H48F5NO3
Molecular Weight529.68 g/mol
Exact Mass529.36
IUPAC Nameoctadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)CC
InChIInChI=1S/C27H48F5NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36-24(34)23(22(3)5-2)33-25(35)26(28,29)27(30,31)32/h22-23H,4-21H2,1-3H3,(H,33,35)
InChIKeyWGPGNDUOQQLCIQ-UHFFFAOYSA-N
XLogP8.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 octadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
The IUPAC name of octadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate (CID 91736798) is octadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate.
What is the SMILES notation for octadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
The canonical SMILES for octadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate is CCCCCCCCCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)CC.
What is the InChIKey of octadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
The InChIKey is WGPGNDUOQQLCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48F5NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36-24(34)23(22(3)5-2)33-25(35)26(28,29)27(30,31)32/h22-23H,4-21H2,1-3H3,(H,33,35).
What are the key properties of octadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
octadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate has a molecular weight of 529.68 g/mol, XLogP of 8.52, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate is sourced from PubChem (CID 91736798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).