[(E)-2-hydroxy-12-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]dodec-8-enyl] 2-methylprop-2-enoate

C23H39NO6 — CID 159679404

IUPAC[(E)-2-hydroxy-12-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]dodec-8-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CCCCC/C=C/CCCNCC(O)COC(=O)C(=C)C
InChIInChI=1S/C23H39NO6/c1-18(2)22(27)29-16-20(25)13-11-9-7-5-6-8-10-12-14-24-15-21(26)17-30-23(28)19(3)4/h6,8,20-21,24-26H,1,3,5,7,9-17H2,2,4H3/b8-6+
InChIKeyMFDSDVJZVJHZPX-SOFGYWHQSA-N
MW425.57 g/mol
LogP2.82
Rot. Bonds18

About [(E)-2-hydroxy-12-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]dodec-8-enyl] 2-methylprop-2-enoate

[(E)-2-hydroxy-12-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]dodec-8-enyl] 2-methylprop-2-enoate (PubChem CID 159679404) has the molecular formula C23H39NO6 and a molecular weight of 425.57 g/mol. Its IUPAC name is [(E)-2-hydroxy-12-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]dodec-8-enyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(E)-2-hydroxy-12-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]dodec-8-enyl] 2-methylprop-2-enoate
PubChem CID159679404
Molecular FormulaC23H39NO6
Molecular Weight425.57 g/mol
Exact Mass425.28
IUPAC Name[(E)-2-hydroxy-12-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]dodec-8-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CCCCC/C=C/CCCNCC(O)COC(=O)C(=C)C
InChIInChI=1S/C23H39NO6/c1-18(2)22(27)29-16-20(25)13-11-9-7-5-6-8-10-12-14-24-15-21(26)17-30-23(28)19(3)4/h6,8,20-21,24-26H,1,3,5,7,9-17H2,2,4H3/b8-6+
InChIKeyMFDSDVJZVJHZPX-SOFGYWHQSA-N
XLogP2.82
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-hydroxytetradecyl] 2-methylprop-2-enoate
CID 99121360
[2-hydroxy-3-(2-methylphosphanylsulfanylethylamino)propyl] 2-methylprop-2-enoate
CID 134373212
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
9-propylheptadec-14-enyl 2-methylprop-2-enoate
CID 118117624
2-[[(2S)-2,3-dihydroxypropyl]amino]ethyl 2-methylprop-2-enoate
CID 163863615
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate
CID 20697152
[2-hydroxy-3-(2-methoxycarbonylhydrazinyl)propyl] 2-methylprop-2-enoate
CID 139935856
hexane-1,6-diol;[2-hydroxy-3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propyl] 2-methylprop-2-enoate
CID 87523431
[(Z)-octadec-9-enyl] 2-methylprop-2-enoate
CID 6436390
(2-ethyloctadeca-9,12,15-trienoylamino) 2-methylprop-2-enoate
CID 91064879
[[(Z)-2-ethyloctadec-9-enoyl]amino] 2-methylprop-2-enoate
CID 87083461

Frequently Asked Questions

What is the IUPAC name of [(E)-2-hydroxy-12-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]dodec-8-enyl] 2-methylprop-2-enoate?
The IUPAC name of [(E)-2-hydroxy-12-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]dodec-8-enyl] 2-methylprop-2-enoate (CID 159679404) is [(E)-2-hydroxy-12-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]dodec-8-enyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(E)-2-hydroxy-12-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]dodec-8-enyl] 2-methylprop-2-enoate?
The canonical SMILES for [(E)-2-hydroxy-12-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]dodec-8-enyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)CCCCC/C=C/CCCNCC(O)COC(=O)C(=C)C.
What is the InChIKey of [(E)-2-hydroxy-12-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]dodec-8-enyl] 2-methylprop-2-enoate?
The InChIKey is MFDSDVJZVJHZPX-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H39NO6/c1-18(2)22(27)29-16-20(25)13-11-9-7-5-6-8-10-12-14-24-15-21(26)17-30-23(28)19(3)4/h6,8,20-21,24-26H,1,3,5,7,9-17H2,2,4H3/b8-6+.
What are the key properties of [(E)-2-hydroxy-12-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]dodec-8-enyl] 2-methylprop-2-enoate?
[(E)-2-hydroxy-12-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]dodec-8-enyl] 2-methylprop-2-enoate has a molecular weight of 425.57 g/mol, XLogP of 2.82, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-hydroxy-12-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]dodec-8-enyl] 2-methylprop-2-enoate is sourced from PubChem (CID 159679404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).