dodecyl 3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoate

C24H34F5NO3 — CID 91739812

IUPACdodecyl 3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoate
SMILESCCCCCCCCCCCCOC(=O)C(NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(C)C
InChIInChI=1S/C24H34F5NO3/c1-4-5-6-7-8-9-10-11-12-13-14-33-24(32)22(15(2)3)30-23(31)16-17(25)19(27)21(29)20(28)18(16)26/h15,22H,4-14H2,1-3H3,(H,30,31)
InChIKeyJCOMMQKSHHBFJZ-UHFFFAOYSA-N
MW479.53 g/mol
LogP6.60
Rot. Bonds15

About dodecyl 3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoate

dodecyl 3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoate (PubChem CID 91739812) has the molecular formula C24H34F5NO3 and a molecular weight of 479.53 g/mol. Its IUPAC name is dodecyl 3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoate.

Molecular Properties

Compound Namedodecyl 3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoate
PubChem CID91739812
Molecular FormulaC24H34F5NO3
Molecular Weight479.53 g/mol
Exact Mass479.25
IUPAC Namedodecyl 3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoate
SMILESCCCCCCCCCCCCOC(=O)C(NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(C)C
InChIInChI=1S/C24H34F5NO3/c1-4-5-6-7-8-9-10-11-12-13-14-33-24(32)22(15(2)3)30-23(31)16-17(25)19(27)21(29)20(28)18(16)26/h15,22H,4-14H2,1-3H3,(H,30,31)
InChIKeyJCOMMQKSHHBFJZ-UHFFFAOYSA-N
XLogP6.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

dodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 91731864
heptadecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 91731868
octyl 2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoate
CID 91734496
octadecyl 2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739573
hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340
undecyl 2-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739550
octadecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739612
undecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739606
heptyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739602
decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate
CID 20837206
heptyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424369
dodecyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 91730498

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoate?
The IUPAC name of dodecyl 3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoate (CID 91739812) is dodecyl 3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoate.
What is the SMILES notation for dodecyl 3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoate?
The canonical SMILES for dodecyl 3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoate is CCCCCCCCCCCCOC(=O)C(NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(C)C.
What is the InChIKey of dodecyl 3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoate?
The InChIKey is JCOMMQKSHHBFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F5NO3/c1-4-5-6-7-8-9-10-11-12-13-14-33-24(32)22(15(2)3)30-23(31)16-17(25)19(27)21(29)20(28)18(16)26/h15,22H,4-14H2,1-3H3,(H,30,31).
What are the key properties of dodecyl 3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoate?
dodecyl 3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoate has a molecular weight of 479.53 g/mol, XLogP of 6.60, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoate is sourced from PubChem (CID 91739812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).