octadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate

C28H48F7NO3 — CID 91740738

IUPACoctadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H48F7NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39-24(37)23(21-22(2)3)36-25(38)26(29,30)27(31,32)28(33,34)35/h22-23H,4-21H2,1-3H3,(H,36,38)
InChIKeyCLFVCIUIGNNHON-UHFFFAOYSA-N
MW579.68 g/mol
LogP9.15
Rot. Bonds23

About octadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate

octadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate (PubChem CID 91740738) has the molecular formula C28H48F7NO3 and a molecular weight of 579.68 g/mol. Its IUPAC name is octadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate.

Molecular Properties

Compound Nameoctadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
PubChem CID91740738
Molecular FormulaC28H48F7NO3
Molecular Weight579.68 g/mol
Exact Mass579.35
IUPAC Nameoctadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H48F7NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39-24(37)23(21-22(2)3)36-25(38)26(29,30)27(31,32)28(33,34)35/h22-23H,4-21H2,1-3H3,(H,36,38)
InChIKeyCLFVCIUIGNNHON-UHFFFAOYSA-N
XLogP9.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.68
LogP ≤ 59.15
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 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
The IUPAC name of octadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate (CID 91740738) is octadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate.
What is the SMILES notation for octadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
The canonical SMILES for octadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate is CCCCCCCCCCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of octadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
The InChIKey is CLFVCIUIGNNHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48F7NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39-24(37)23(21-22(2)3)36-25(38)26(29,30)27(31,32)28(33,34)35/h22-23H,4-21H2,1-3H3,(H,36,38).
What are the key properties of octadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
octadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate has a molecular weight of 579.68 g/mol, XLogP of 9.15, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate is sourced from PubChem (CID 91740738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).