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

C17H26F7NO3 — CID 91740733

IUPACheptyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
SMILESCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H26F7NO3/c1-4-5-6-7-8-9-28-13(26)12(10-11(2)3)25-14(27)15(18,19)16(20,21)17(22,23)24/h11-12H,4-10H2,1-3H3,(H,25,27)
InChIKeyMZGMHEOMBKWFCT-UHFFFAOYSA-N
MW425.39 g/mol
LogP4.86
Rot. Bonds12

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

heptyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate (PubChem CID 91740733) has the molecular formula C17H26F7NO3 and a molecular weight of 425.39 g/mol. Its IUPAC name is heptyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate.

Molecular Properties

Compound Nameheptyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
PubChem CID91740733
Molecular FormulaC17H26F7NO3
Molecular Weight425.39 g/mol
Exact Mass425.18
IUPAC Nameheptyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
SMILESCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H26F7NO3/c1-4-5-6-7-8-9-28-13(26)12(10-11(2)3)25-14(27)15(18,19)16(20,21)17(22,23)24/h11-12H,4-10H2,1-3H3,(H,25,27)
InChIKeyMZGMHEOMBKWFCT-UHFFFAOYSA-N
XLogP4.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 54.86
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

hexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
CID 91736790
octyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate
CID 91699014
nonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 91727809
tridecyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
CID 20837558
pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate
CID 91739983
decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
CID 91740138
hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate
CID 91745353
heptadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
CID 91719472
tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
CID 91719469
heptadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
CID 91745612
octyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
CID 91745600
octyl (2S)-2-acetamido-4-methylpentanoate
CID 176909899

Frequently Asked Questions

What is the IUPAC name of heptyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
The IUPAC name of heptyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate (CID 91740733) is heptyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate.
What is the SMILES notation for heptyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
The canonical SMILES for heptyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate is CCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of heptyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
The InChIKey is MZGMHEOMBKWFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F7NO3/c1-4-5-6-7-8-9-28-13(26)12(10-11(2)3)25-14(27)15(18,19)16(20,21)17(22,23)24/h11-12H,4-10H2,1-3H3,(H,25,27).
What are the key properties of heptyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
heptyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate has a molecular weight of 425.39 g/mol, XLogP of 4.86, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate is sourced from PubChem (CID 91740733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).