methyl (E)-12-(4-methylphenyl)dodec-11-enoate

C20H30O2 — CID 169218729

IUPACmethyl (E)-12-(4-methylphenyl)dodec-11-enoate
SMILESCOC(=O)CCCCCCCCC/C=C/c1ccc(C)cc1
InChIInChI=1S/C20H30O2/c1-18-14-16-19(17-15-18)12-10-8-6-4-3-5-7-9-11-13-20(21)22-2/h10,12,14-17H,3-9,11,13H2,1-2H3/b12-10+
InChIKeyCAVDVDUPICAKDF-ZRDIBKRKSA-N
MW302.46 g/mol
LogP5.69
Rot. Bonds11

About methyl (E)-12-(4-methylphenyl)dodec-11-enoate

methyl (E)-12-(4-methylphenyl)dodec-11-enoate (PubChem CID 169218729) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is methyl (E)-12-(4-methylphenyl)dodec-11-enoate.

Molecular Properties

Compound Namemethyl (E)-12-(4-methylphenyl)dodec-11-enoate
PubChem CID169218729
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Namemethyl (E)-12-(4-methylphenyl)dodec-11-enoate
SMILESCOC(=O)CCCCCCCCC/C=C/c1ccc(C)cc1
InChIInChI=1S/C20H30O2/c1-18-14-16-19(17-15-18)12-10-8-6-4-3-5-7-9-11-13-20(21)22-2/h10,12,14-17H,3-9,11,13H2,1-2H3/b12-10+
InChIKeyCAVDVDUPICAKDF-ZRDIBKRKSA-N
XLogP5.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-12-(4-methylphenyl)dodec-11-enoate?
The IUPAC name of methyl (E)-12-(4-methylphenyl)dodec-11-enoate (CID 169218729) is methyl (E)-12-(4-methylphenyl)dodec-11-enoate.
What is the SMILES notation for methyl (E)-12-(4-methylphenyl)dodec-11-enoate?
The canonical SMILES for methyl (E)-12-(4-methylphenyl)dodec-11-enoate is COC(=O)CCCCCCCCC/C=C/c1ccc(C)cc1.
What is the InChIKey of methyl (E)-12-(4-methylphenyl)dodec-11-enoate?
The InChIKey is CAVDVDUPICAKDF-ZRDIBKRKSA-N. The full InChI is InChI=1S/C20H30O2/c1-18-14-16-19(17-15-18)12-10-8-6-4-3-5-7-9-11-13-20(21)22-2/h10,12,14-17H,3-9,11,13H2,1-2H3/b12-10+.
What are the key properties of methyl (E)-12-(4-methylphenyl)dodec-11-enoate?
methyl (E)-12-(4-methylphenyl)dodec-11-enoate has a molecular weight of 302.46 g/mol, XLogP of 5.69, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-12-(4-methylphenyl)dodec-11-enoate is sourced from PubChem (CID 169218729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).