pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate

C24H40F7NO3 — CID 91739983

IUPACpentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate
SMILESCCCCCCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C24H40F7NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35-20(33)19(18(2)3)32-21(34)22(25,26)23(27,28)24(29,30)31/h18-19H,4-17H2,1-3H3,(H,32,34)
InChIKeyCDUBMNUSBILHGR-UHFFFAOYSA-N
MW523.57 g/mol
LogP7.59
Rot. Bonds19

About pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate

pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate (PubChem CID 91739983) has the molecular formula C24H40F7NO3 and a molecular weight of 523.57 g/mol. Its IUPAC name is pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate.

Molecular Properties

Compound Namepentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate
PubChem CID91739983
Molecular FormulaC24H40F7NO3
Molecular Weight523.57 g/mol
Exact Mass523.29
IUPAC Namepentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate
SMILESCCCCCCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C24H40F7NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35-20(33)19(18(2)3)32-21(34)22(25,26)23(27,28)24(29,30)31/h18-19H,4-17H2,1-3H3,(H,32,34)
InChIKeyCDUBMNUSBILHGR-UHFFFAOYSA-N
XLogP7.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.57
LogP ≤ 57.59
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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Related Compounds

heptadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
CID 91735373
tridecyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
CID 20837558
heptyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
CID 91740733
hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate
CID 91745353
undecyl 3-methyl-2-[[3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate
CID 91699008
decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
CID 91740138
hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340
decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate
CID 20837206
heptyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424369
tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
CID 91719469
heptadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
CID 91719472
hexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
CID 91736790

Frequently Asked Questions

What is the IUPAC name of pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate?
The IUPAC name of pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate (CID 91739983) is pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate.
What is the SMILES notation for pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate?
The canonical SMILES for pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate is CCCCCCCCCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate?
The InChIKey is CDUBMNUSBILHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40F7NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35-20(33)19(18(2)3)32-21(34)22(25,26)23(27,28)24(29,30)31/h18-19H,4-17H2,1-3H3,(H,32,34).
What are the key properties of pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate?
pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate has a molecular weight of 523.57 g/mol, XLogP of 7.59, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate is sourced from PubChem (CID 91739983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).