octyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate

C16H26F5NO3 — CID 91735364

IUPACoctyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C16H26F5NO3/c1-4-5-6-7-8-9-10-25-13(23)12(11(2)3)22-14(24)15(17,18)16(19,20)21/h11-12H,4-10H2,1-3H3,(H,22,24)
InChIKeyRIGBBRIOGMHQOH-UHFFFAOYSA-N
MW375.38 g/mol
LogP4.23
Rot. Bonds11

About octyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate

octyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (PubChem CID 91735364) has the molecular formula C16H26F5NO3 and a molecular weight of 375.38 g/mol. Its IUPAC name is octyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.

Molecular Properties

Compound Nameoctyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
PubChem CID91735364
Molecular FormulaC16H26F5NO3
Molecular Weight375.38 g/mol
Exact Mass375.18
IUPAC Nameoctyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C16H26F5NO3/c1-4-5-6-7-8-9-10-25-13(23)12(11(2)3)22-14(24)15(17,18)16(19,20)21/h11-12H,4-10H2,1-3H3,(H,22,24)
InChIKeyRIGBBRIOGMHQOH-UHFFFAOYSA-N
XLogP4.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.23
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 octyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The IUPAC name of octyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (CID 91735364) is octyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.
What is the SMILES notation for octyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The canonical SMILES for octyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is CCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of octyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The InChIKey is RIGBBRIOGMHQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F5NO3/c1-4-5-6-7-8-9-10-25-13(23)12(11(2)3)22-14(24)15(17,18)16(19,20)21/h11-12H,4-10H2,1-3H3,(H,22,24).
What are the key properties of octyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
octyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate has a molecular weight of 375.38 g/mol, XLogP of 4.23, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is sourced from PubChem (CID 91735364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).