dimethyl (E)-dodec-2-enedioate

C14H24O4 — CID 5362710

IUPACdimethyl (E)-dodec-2-enedioate
SMILESCOC(=O)/C=C/CCCCCCCCC(=O)OC
InChIInChI=1S/C14H24O4/c1-17-13(15)11-9-7-5-3-4-6-8-10-12-14(16)18-2/h9,11H,3-8,10,12H2,1-2H3/b11-9+
InChIKeyXKZYDAGFYXSVFG-PKNBQFBNSA-N
MW256.34 g/mol
LogP3.01
Rot. Bonds10

About dimethyl (E)-dodec-2-enedioate

dimethyl (E)-dodec-2-enedioate (PubChem CID 5362710) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is dimethyl (E)-dodec-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-dodec-2-enedioate
PubChem CID5362710
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namedimethyl (E)-dodec-2-enedioate
SMILESCOC(=O)/C=C/CCCCCCCCC(=O)OC
InChIInChI=1S/C14H24O4/c1-17-13(15)11-9-7-5-3-4-6-8-10-12-14(16)18-2/h9,11H,3-8,10,12H2,1-2H3/b11-9+
InChIKeyXKZYDAGFYXSVFG-PKNBQFBNSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-dodec-2-enedioate?
The IUPAC name of dimethyl (E)-dodec-2-enedioate (CID 5362710) is dimethyl (E)-dodec-2-enedioate.
What is the SMILES notation for dimethyl (E)-dodec-2-enedioate?
The canonical SMILES for dimethyl (E)-dodec-2-enedioate is COC(=O)/C=C/CCCCCCCCC(=O)OC.
What is the InChIKey of dimethyl (E)-dodec-2-enedioate?
The InChIKey is XKZYDAGFYXSVFG-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H24O4/c1-17-13(15)11-9-7-5-3-4-6-8-10-12-14(16)18-2/h9,11H,3-8,10,12H2,1-2H3/b11-9+.
What are the key properties of dimethyl (E)-dodec-2-enedioate?
dimethyl (E)-dodec-2-enedioate has a molecular weight of 256.34 g/mol, XLogP of 3.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-dodec-2-enedioate is sourced from PubChem (CID 5362710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).