[(E)-dodec-2-enyl] (E)-2-methylbut-2-enoate

C17H30O2 — CID 91698159

IUPAC[(E)-dodec-2-enyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC/C=C/CCCCCCCCC
InChIInChI=1S/C17H30O2/c1-4-6-7-8-9-10-11-12-13-14-15-19-17(18)16(3)5-2/h5,13-14H,4,6-12,15H2,1-3H3/b14-13+,16-5+
InChIKeyQAZZZLZNKXNKSI-NSIMVMACSA-N
MW266.43 g/mol
LogP5.19
Rot. Bonds11

About [(E)-dodec-2-enyl] (E)-2-methylbut-2-enoate

[(E)-dodec-2-enyl] (E)-2-methylbut-2-enoate (PubChem CID 91698159) has the molecular formula C17H30O2 and a molecular weight of 266.43 g/mol. Its IUPAC name is [(E)-dodec-2-enyl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(E)-dodec-2-enyl] (E)-2-methylbut-2-enoate
PubChem CID91698159
Molecular FormulaC17H30O2
Molecular Weight266.43 g/mol
Exact Mass266.22
IUPAC Name[(E)-dodec-2-enyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC/C=C/CCCCCCCCC
InChIInChI=1S/C17H30O2/c1-4-6-7-8-9-10-11-12-13-14-15-19-17(18)16(3)5-2/h5,13-14H,4,6-12,15H2,1-3H3/b14-13+,16-5+
InChIKeyQAZZZLZNKXNKSI-NSIMVMACSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.43
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of [(E)-dodec-2-enyl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(E)-dodec-2-enyl] (E)-2-methylbut-2-enoate (CID 91698159) is [(E)-dodec-2-enyl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(E)-dodec-2-enyl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(E)-dodec-2-enyl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC/C=C/CCCCCCCCC.
What is the InChIKey of [(E)-dodec-2-enyl] (E)-2-methylbut-2-enoate?
The InChIKey is QAZZZLZNKXNKSI-NSIMVMACSA-N. The full InChI is InChI=1S/C17H30O2/c1-4-6-7-8-9-10-11-12-13-14-15-19-17(18)16(3)5-2/h5,13-14H,4,6-12,15H2,1-3H3/b14-13+,16-5+.
What are the key properties of [(E)-dodec-2-enyl] (E)-2-methylbut-2-enoate?
[(E)-dodec-2-enyl] (E)-2-methylbut-2-enoate has a molecular weight of 266.43 g/mol, XLogP of 5.19, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-dodec-2-enyl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 91698159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).