[(E)-dodec-2-enyl] 2-methylpropyl carbonate

C17H32O3 — CID 91693299

IUPAC[(E)-dodec-2-enyl] 2-methylpropyl carbonate
SMILESCCCCCCCCC/C=C/COC(=O)OCC(C)C
InChIInChI=1S/C17H32O3/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(18)20-15-16(2)3/h12-13,16H,4-11,14-15H2,1-3H3/b13-12+
InChIKeyIHPXQNPACYRMLD-OUKQBFOZSA-N
MW284.44 g/mol
LogP5.49
Rot. Bonds12

About [(E)-dodec-2-enyl] 2-methylpropyl carbonate

[(E)-dodec-2-enyl] 2-methylpropyl carbonate (PubChem CID 91693299) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is [(E)-dodec-2-enyl] 2-methylpropyl carbonate.

Molecular Properties

Compound Name[(E)-dodec-2-enyl] 2-methylpropyl carbonate
PubChem CID91693299
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Name[(E)-dodec-2-enyl] 2-methylpropyl carbonate
SMILESCCCCCCCCC/C=C/COC(=O)OCC(C)C
InChIInChI=1S/C17H32O3/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(18)20-15-16(2)3/h12-13,16H,4-11,14-15H2,1-3H3/b13-12+
InChIKeyIHPXQNPACYRMLD-OUKQBFOZSA-N
XLogP5.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 55.49
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [(E)-dodec-2-enyl] 2-methylpropyl carbonate?
The IUPAC name of [(E)-dodec-2-enyl] 2-methylpropyl carbonate (CID 91693299) is [(E)-dodec-2-enyl] 2-methylpropyl carbonate.
What is the SMILES notation for [(E)-dodec-2-enyl] 2-methylpropyl carbonate?
The canonical SMILES for [(E)-dodec-2-enyl] 2-methylpropyl carbonate is CCCCCCCCC/C=C/COC(=O)OCC(C)C.
What is the InChIKey of [(E)-dodec-2-enyl] 2-methylpropyl carbonate?
The InChIKey is IHPXQNPACYRMLD-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H32O3/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(18)20-15-16(2)3/h12-13,16H,4-11,14-15H2,1-3H3/b13-12+.
What are the key properties of [(E)-dodec-2-enyl] 2-methylpropyl carbonate?
[(E)-dodec-2-enyl] 2-methylpropyl carbonate has a molecular weight of 284.44 g/mol, XLogP of 5.49, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-dodec-2-enyl] 2-methylpropyl carbonate is sourced from PubChem (CID 91693299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).