2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-7-yn-6-yl benzoate

C24H35NO4 — CID 102046918

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-7-yn-6-yl benzoate
SMILESCCCCC#CC(CCCC(C)NC(=O)OC(C)(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C24H35NO4/c1-6-7-8-12-17-21(28-22(26)20-15-10-9-11-16-20)18-13-14-19(2)25-23(27)29-24(3,4)5/h9-11,15-16,19,21H,6-8,13-14,18H2,1-5H3,(H,25,27)
InChIKeyOPYAPVHJKRPPBN-UHFFFAOYSA-N
MW401.55 g/mol
LogP5.49
Rot. Bonds9

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-7-yn-6-yl benzoate

2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-7-yn-6-yl benzoate (PubChem CID 102046918) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-7-yn-6-yl benzoate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-7-yn-6-yl benzoate
PubChem CID102046918
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-7-yn-6-yl benzoate
SMILESCCCCC#CC(CCCC(C)NC(=O)OC(C)(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C24H35NO4/c1-6-7-8-12-17-21(28-22(26)20-15-10-9-11-16-20)18-13-14-19(2)25-23(27)29-24(3,4)5/h9-11,15-16,19,21H,6-8,13-14,18H2,1-5H3,(H,25,27)
InChIKeyOPYAPVHJKRPPBN-UHFFFAOYSA-N
XLogP5.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[10-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-yn-5-yl] benzoate
CID 46848457
tert-butyl N-(1-phenyloct-3-yn-2-yloxy)carbamate
CID 11449939
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
tert-butyl N-(1-benzamidopropan-2-yl)carbamate
CID 177434930
[(3S,4S,5R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl] benzoate
CID 118679058
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpent-2-ynyl] benzoate
CID 177457651
(3-hydroxy-2-methylundec-4-yn-6-yl) benzoate
CID 134880441
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
[(2S)-hexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;toluene
CID 145115289
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
1,1'-biphenyl;tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate
CID 175560778

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-7-yn-6-yl benzoate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-7-yn-6-yl benzoate (CID 102046918) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-7-yn-6-yl benzoate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-7-yn-6-yl benzoate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-7-yn-6-yl benzoate is CCCCC#CC(CCCC(C)NC(=O)OC(C)(C)C)OC(=O)c1ccccc1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-7-yn-6-yl benzoate?
The InChIKey is OPYAPVHJKRPPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO4/c1-6-7-8-12-17-21(28-22(26)20-15-10-9-11-16-20)18-13-14-19(2)25-23(27)29-24(3,4)5/h9-11,15-16,19,21H,6-8,13-14,18H2,1-5H3,(H,25,27).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-7-yn-6-yl benzoate?
2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-7-yn-6-yl benzoate has a molecular weight of 401.55 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-7-yn-6-yl benzoate is sourced from PubChem (CID 102046918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).