methyl (E)-dodec-9-enoate

C13H24O2 — CID 5362755

IUPACmethyl (E)-dodec-9-enoate
SMILESCC/C=C/CCCCCCCC(=O)OC
InChIInChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h4-5H,3,6-12H2,1-2H3/b5-4+
InChIKeyDUWQEMMRMJGHSA-SNAWJCMRSA-N
MW212.33 g/mol
LogP3.86
Rot. Bonds9

About methyl (E)-dodec-9-enoate

methyl (E)-dodec-9-enoate (PubChem CID 5362755) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is methyl (E)-dodec-9-enoate.

Molecular Properties

Compound Namemethyl (E)-dodec-9-enoate
PubChem CID5362755
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Namemethyl (E)-dodec-9-enoate
SMILESCC/C=C/CCCCCCCC(=O)OC
InChIInChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h4-5H,3,6-12H2,1-2H3/b5-4+
InChIKeyDUWQEMMRMJGHSA-SNAWJCMRSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.86
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-dodec-9-enoate?
The IUPAC name of methyl (E)-dodec-9-enoate (CID 5362755) is methyl (E)-dodec-9-enoate.
What is the SMILES notation for methyl (E)-dodec-9-enoate?
The canonical SMILES for methyl (E)-dodec-9-enoate is CC/C=C/CCCCCCCC(=O)OC.
What is the InChIKey of methyl (E)-dodec-9-enoate?
The InChIKey is DUWQEMMRMJGHSA-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h4-5H,3,6-12H2,1-2H3/b5-4+.
What are the key properties of methyl (E)-dodec-9-enoate?
methyl (E)-dodec-9-enoate has a molecular weight of 212.33 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-dodec-9-enoate is sourced from PubChem (CID 5362755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).