heptadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate

C26H46F5NO3 — CID 91736791

IUPACheptadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H46F5NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-35-23(33)22(20-21(2)3)32-24(34)25(27,28)26(29,30)31/h21-22H,4-20H2,1-3H3,(H,32,34)
InChIKeyRANUAVNVIJBPPE-UHFFFAOYSA-N
MW515.65 g/mol
LogP8.13
Rot. Bonds21

About heptadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate

heptadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate (PubChem CID 91736791) has the molecular formula C26H46F5NO3 and a molecular weight of 515.65 g/mol. Its IUPAC name is heptadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate.

Molecular Properties

Compound Nameheptadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
PubChem CID91736791
Molecular FormulaC26H46F5NO3
Molecular Weight515.65 g/mol
Exact Mass515.34
IUPAC Nameheptadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H46F5NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-35-23(33)22(20-21(2)3)32-24(34)25(27,28)26(29,30)31/h21-22H,4-20H2,1-3H3,(H,32,34)
InChIKeyRANUAVNVIJBPPE-UHFFFAOYSA-N
XLogP8.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 58.13
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 heptadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
The IUPAC name of heptadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate (CID 91736791) is heptadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate.
What is the SMILES notation for heptadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
The canonical SMILES for heptadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate is CCCCCCCCCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of heptadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
The InChIKey is RANUAVNVIJBPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46F5NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-35-23(33)22(20-21(2)3)32-24(34)25(27,28)26(29,30)31/h21-22H,4-20H2,1-3H3,(H,32,34).
What are the key properties of heptadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
heptadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate has a molecular weight of 515.65 g/mol, XLogP of 8.13, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate is sourced from PubChem (CID 91736791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).