dodecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate

C19H30F7NO3 — CID 91740001

IUPACdodecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
SMILESCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H30F7NO3/c1-2-3-4-5-6-7-8-9-10-11-14-30-15(28)12-13-27-16(29)17(20,21)18(22,23)19(24,25)26/h2-14H2,1H3,(H,27,29)
InChIKeyGMOYZXQSNFWOMT-UHFFFAOYSA-N
MW453.44 g/mol
LogP5.79
Rot. Bonds16

About dodecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate

dodecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate (PubChem CID 91740001) has the molecular formula C19H30F7NO3 and a molecular weight of 453.44 g/mol. Its IUPAC name is dodecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate.

Molecular Properties

Compound Namedodecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
PubChem CID91740001
Molecular FormulaC19H30F7NO3
Molecular Weight453.44 g/mol
Exact Mass453.21
IUPAC Namedodecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
SMILESCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H30F7NO3/c1-2-3-4-5-6-7-8-9-10-11-14-30-15(28)12-13-27-16(29)17(20,21)18(22,23)19(24,25)26/h2-14H2,1H3,(H,27,29)
InChIKeyGMOYZXQSNFWOMT-UHFFFAOYSA-N
XLogP5.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.44
LogP ≤ 55.79
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 dodecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The IUPAC name of dodecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate (CID 91740001) is dodecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate.
What is the SMILES notation for dodecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The canonical SMILES for dodecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate is CCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of dodecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The InChIKey is GMOYZXQSNFWOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F7NO3/c1-2-3-4-5-6-7-8-9-10-11-14-30-15(28)12-13-27-16(29)17(20,21)18(22,23)19(24,25)26/h2-14H2,1H3,(H,27,29).
What are the key properties of dodecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
dodecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate has a molecular weight of 453.44 g/mol, XLogP of 5.79, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate is sourced from PubChem (CID 91740001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).