methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-5-enoate

C18H33NO4 — CID 10925471

IUPACmethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-5-enoate
SMILESCCCCCC/C=C/CCC(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C18H33NO4/c1-6-7-8-9-10-11-12-13-14-15(16(20)22-5)19-17(21)23-18(2,3)4/h11-12,15H,6-10,13-14H2,1-5H3,(H,19,21)/b12-11+
InChIKeyJTZMWVCZGPYJNV-VAWYXSNFSA-N
MW327.47 g/mol
LogP4.36
Rot. Bonds10

About methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-5-enoate

methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-5-enoate (PubChem CID 10925471) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-5-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-5-enoate
PubChem CID10925471
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Namemethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-5-enoate
SMILESCCCCCC/C=C/CCC(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C18H33NO4/c1-6-7-8-9-10-11-12-13-14-15(16(20)22-5)19-17(21)23-18(2,3)4/h11-12,15H,6-10,13-14H2,1-5H3,(H,19,21)/b12-11+
InChIKeyJTZMWVCZGPYJNV-VAWYXSNFSA-N
XLogP4.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(S)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 9837499
Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 10857232
(Z,2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoic acid
CID 134852958
Boc-L-Homoallylglycine Methyl ester
CID 10444455
methyl (2S)-5,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
CID 10708276
methyl (2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
CID 10825996
(S)-Methyl 2-((tert-butoxycarbonyl)amino)-3-(cyclopent-1-en-1-yl)propanoate
CID 11680590
(R)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 58169888
methyl (2R)-3-(cyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69934114
methyl (2S,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 166440820
tert-Butyl 2-((tert-butoxycarbonyl)amino)hex-5-enoate
CID 10708275
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 15342954

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-5-enoate?
The IUPAC name of methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-5-enoate (CID 10925471) is methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-5-enoate.
What is the SMILES notation for methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-5-enoate?
The canonical SMILES for methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-5-enoate is CCCCCC/C=C/CCC(NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-5-enoate?
The InChIKey is JTZMWVCZGPYJNV-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H33NO4/c1-6-7-8-9-10-11-12-13-14-15(16(20)22-5)19-17(21)23-18(2,3)4/h11-12,15H,6-10,13-14H2,1-5H3,(H,19,21)/b12-11+.
What are the key properties of methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-5-enoate?
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-5-enoate has a molecular weight of 327.47 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-5-enoate is sourced from PubChem (CID 10925471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).