methyl (E)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]dodec-3-enoate

C16H26F3NO3 — CID 88901212

IUPACmethyl (E)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]dodec-3-enoate
SMILESCCCCCCCC(C)/C=C/C(NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C16H26F3NO3/c1-4-5-6-7-8-9-12(2)10-11-13(14(21)23-3)20-15(22)16(17,18)19/h10-13H,4-9H2,1-3H3,(H,20,22)/b11-10+
InChIKeyNTPLQPMRDZHYLC-ZHACJKMWSA-N
MW337.38 g/mol
LogP3.76
Rot. Bonds10

About methyl (E)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]dodec-3-enoate

methyl (E)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]dodec-3-enoate (PubChem CID 88901212) has the molecular formula C16H26F3NO3 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl (E)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]dodec-3-enoate.

Molecular Properties

Compound Namemethyl (E)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]dodec-3-enoate
PubChem CID88901212
Molecular FormulaC16H26F3NO3
Molecular Weight337.38 g/mol
Exact Mass337.19
IUPAC Namemethyl (E)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]dodec-3-enoate
SMILESCCCCCCCC(C)/C=C/C(NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C16H26F3NO3/c1-4-5-6-7-8-9-12(2)10-11-13(14(21)23-3)20-15(22)16(17,18)19/h10-13H,4-9H2,1-3H3,(H,20,22)/b11-10+
InChIKeyNTPLQPMRDZHYLC-ZHACJKMWSA-N
XLogP3.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]-3-methylbutanoate
CID 135026855
2-Methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]dec-3-enoate
CID 54112096
2-methylpropyl (E)-2-[(2,2,2-trifluoroacetyl)amino]dec-3-enoate
CID 88467656
2-methylpropyl (Z)-2-[(2,2,2-trifluoroacetyl)amino]dec-3-enoate
CID 88467749
methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate
CID 58572037
4-ethenyl-4-methylundecane;methyl (2S)-2-acetamidobut-3-enoate;methyl (E,2S)-2-acetamido-5-methyl-5-propyldodec-3-enoate
CID 161456244

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]dodec-3-enoate?
The IUPAC name of methyl (E)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]dodec-3-enoate (CID 88901212) is methyl (E)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]dodec-3-enoate.
What is the SMILES notation for methyl (E)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]dodec-3-enoate?
The canonical SMILES for methyl (E)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]dodec-3-enoate is CCCCCCCC(C)/C=C/C(NC(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl (E)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]dodec-3-enoate?
The InChIKey is NTPLQPMRDZHYLC-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H26F3NO3/c1-4-5-6-7-8-9-12(2)10-11-13(14(21)23-3)20-15(22)16(17,18)19/h10-13H,4-9H2,1-3H3,(H,20,22)/b11-10+.
What are the key properties of methyl (E)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]dodec-3-enoate?
methyl (E)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]dodec-3-enoate has a molecular weight of 337.38 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]dodec-3-enoate is sourced from PubChem (CID 88901212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).