methyl (2E,6Z)-dodeca-2,6-dienoate

C13H22O2 — CID 6438202

IUPACmethyl (2E,6Z)-dodeca-2,6-dienoate
SMILESCCCCC/C=C\CC/C=C/C(=O)OC
InChIInChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h7-8,11-12H,3-6,9-10H2,1-2H3/b8-7-,12-11+
InChIKeyIYSZVOVZPVKXIJ-OFALOCIGSA-N
MW210.32 g/mol
LogP3.63
Rot. Bonds8

About methyl (2E,6Z)-dodeca-2,6-dienoate

methyl (2E,6Z)-dodeca-2,6-dienoate (PubChem CID 6438202) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is methyl (2E,6Z)-dodeca-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,6Z)-dodeca-2,6-dienoate
PubChem CID6438202
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namemethyl (2E,6Z)-dodeca-2,6-dienoate
SMILESCCCCC/C=C\CC/C=C/C(=O)OC
InChIInChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h7-8,11-12H,3-6,9-10H2,1-2H3/b8-7-,12-11+
InChIKeyIYSZVOVZPVKXIJ-OFALOCIGSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.63
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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Related Compounds

Ethyl 2,4-decadienoate, (2E,4Z)-
CID 5281162
Methyl geranate
CID 5365910
Geranyl tiglate
CID 5367785
Ethyl (E)-2-heptenoate
CID 5358363
Ethyl trans-2-hexenoate
CID 5364778
Ethyl 2-decenoate, (2E)-
CID 5463904
3-Hexenyl-2-butenoate, (2E,3Z)-
CID 16220110
Methyl 2-nonenoate
CID 5368076
Methyl oct-2-enoate
CID 5364532
2-Heptenyl acetate, (2E)-
CID 5363203
3-Hexenyl 2-hexenoate, (3Z,2E)-
CID 5367679
Hexyl 2-hexenoate, (2E)-
CID 6435861

Frequently Asked Questions

What is the IUPAC name of methyl (2E,6Z)-dodeca-2,6-dienoate?
The IUPAC name of methyl (2E,6Z)-dodeca-2,6-dienoate (CID 6438202) is methyl (2E,6Z)-dodeca-2,6-dienoate.
What is the SMILES notation for methyl (2E,6Z)-dodeca-2,6-dienoate?
The canonical SMILES for methyl (2E,6Z)-dodeca-2,6-dienoate is CCCCC/C=C\CC/C=C/C(=O)OC.
What is the InChIKey of methyl (2E,6Z)-dodeca-2,6-dienoate?
The InChIKey is IYSZVOVZPVKXIJ-OFALOCIGSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h7-8,11-12H,3-6,9-10H2,1-2H3/b8-7-,12-11+.
What are the key properties of methyl (2E,6Z)-dodeca-2,6-dienoate?
methyl (2E,6Z)-dodeca-2,6-dienoate has a molecular weight of 210.32 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6Z)-dodeca-2,6-dienoate is sourced from PubChem (CID 6438202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).