4,4,5,5,5-pentafluoropentyl 4-(dodecylamino)-4-oxobutanoate

C21H36F5NO3 — CID 5036856

IUPAC4,4,5,5,5-pentafluoropentyl 4-(dodecylamino)-4-oxobutanoate
SMILESCCCCCCCCCCCCNC(=O)CCC(=O)OCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C21H36F5NO3/c1-2-3-4-5-6-7-8-9-10-11-16-27-18(28)13-14-19(29)30-17-12-15-20(22,23)21(24,25)26/h2-17H2,1H3,(H,27,28)
InChIKeyKRWCFCMJCCYBNK-UHFFFAOYSA-N
MW445.51 g/mol
LogP6.32
Rot. Bonds18

About 4,4,5,5,5-pentafluoropentyl 4-(dodecylamino)-4-oxobutanoate

4,4,5,5,5-pentafluoropentyl 4-(dodecylamino)-4-oxobutanoate (PubChem CID 5036856) has the molecular formula C21H36F5NO3 and a molecular weight of 445.51 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoropentyl 4-(dodecylamino)-4-oxobutanoate.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoropentyl 4-(dodecylamino)-4-oxobutanoate
PubChem CID5036856
Molecular FormulaC21H36F5NO3
Molecular Weight445.51 g/mol
Exact Mass445.26
IUPAC Name4,4,5,5,5-pentafluoropentyl 4-(dodecylamino)-4-oxobutanoate
SMILESCCCCCCCCCCCCNC(=O)CCC(=O)OCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C21H36F5NO3/c1-2-3-4-5-6-7-8-9-10-11-16-27-18(28)13-14-19(29)30-17-12-15-20(22,23)21(24,25)26/h2-17H2,1H3,(H,27,28)
InChIKeyKRWCFCMJCCYBNK-UHFFFAOYSA-N
XLogP6.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 56.32
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

4,4,5,5,5-Pentafluoropentyl 4-(cyclohexylamino)-4-oxobutanoate
CID 2843558
beta-Alanine, n-heptafluorobutyryl-, undecyl ester
CID 91739907
beta-Alanine, n-heptafluorobutyryl-, tetradecyl ester
CID 91739908
beta-Alanine, n-heptafluorobutyryl-, hexadecyl ester
CID 91739909
beta-Alanine, n-heptafluorobutyryl-, heptadecyl ester
CID 91739910
beta-Alanine, n-heptafluorobutyryl-, dodecyl ester
CID 91740001
beta-Alanine, n-heptafluorobutyryl-, pentadecyl ester
CID 91740002
beta-Alanine, n-heptafluorobutyryl-, octadecyl ester
CID 91740003
Butanoic acid, 4-(hexadecylamino)-4-oxo-, methyl ester
CID 3322722
2,2,3,3-Tetrafluoropropyl 4-(cyclohexylamino)-4-oxobutanoate
CID 2245384
Methyl 4-oxo-4-(tetradecylamino)butanoate
CID 71386644
2,3,3,4,4-Pentafluorobutyl 4-(cyclohexylamino)-4-oxobutanoate
CID 25239845

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,5-pentafluoropentyl 4-(dodecylamino)-4-oxobutanoate?
The IUPAC name of 4,4,5,5,5-pentafluoropentyl 4-(dodecylamino)-4-oxobutanoate (CID 5036856) is 4,4,5,5,5-pentafluoropentyl 4-(dodecylamino)-4-oxobutanoate.
What is the SMILES notation for 4,4,5,5,5-pentafluoropentyl 4-(dodecylamino)-4-oxobutanoate?
The canonical SMILES for 4,4,5,5,5-pentafluoropentyl 4-(dodecylamino)-4-oxobutanoate is CCCCCCCCCCCCNC(=O)CCC(=O)OCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,5-pentafluoropentyl 4-(dodecylamino)-4-oxobutanoate?
The InChIKey is KRWCFCMJCCYBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F5NO3/c1-2-3-4-5-6-7-8-9-10-11-16-27-18(28)13-14-19(29)30-17-12-15-20(22,23)21(24,25)26/h2-17H2,1H3,(H,27,28).
What are the key properties of 4,4,5,5,5-pentafluoropentyl 4-(dodecylamino)-4-oxobutanoate?
4,4,5,5,5-pentafluoropentyl 4-(dodecylamino)-4-oxobutanoate has a molecular weight of 445.51 g/mol, XLogP of 6.32, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoropentyl 4-(dodecylamino)-4-oxobutanoate is sourced from PubChem (CID 5036856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).