methyl (2E,4E,6E)-undeca-2,4,6-trienoate

C12H18O2 — CID 21044545

IUPACmethyl (2E,4E,6E)-undeca-2,4,6-trienoate
SMILESCCCC/C=C/C=C/C=C/C(=O)OC
InChIInChI=1S/C12H18O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h6-11H,3-5H2,1-2H3/b7-6+,9-8+,11-10+
InChIKeyHUGCGAWYTMJTBM-OBWVEWQSSA-N
MW194.27 g/mol
LogP3.02
Rot. Bonds6

About methyl (2E,4E,6E)-undeca-2,4,6-trienoate

methyl (2E,4E,6E)-undeca-2,4,6-trienoate (PubChem CID 21044545) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is methyl (2E,4E,6E)-undeca-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E)-undeca-2,4,6-trienoate
PubChem CID21044545
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namemethyl (2E,4E,6E)-undeca-2,4,6-trienoate
SMILESCCCC/C=C/C=C/C=C/C(=O)OC
InChIInChI=1S/C12H18O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h6-11H,3-5H2,1-2H3/b7-6+,9-8+,11-10+
InChIKeyHUGCGAWYTMJTBM-OBWVEWQSSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E,4E)-octadeca-2,4,6-trienoate
CID 141180621
methyl (4Z)-undeca-2,4-dienoate
CID 172824918
methyl deca-2,4,6-trienoate
CID 57131946
cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate
CID 173004856
icosa-2,4-dienoic acid;methyl icosa-2,4-dienoate
CID 173065923
methyl (E)-hept-2-enoate
CID 5368087
methyl 13-oxooctadeca-2,4-dienoate
CID 90962690
methyl 14,15-dihydroxyicosa-2,4,6-trienoate
CID 54363707
methyl (2E,7E,9E,11E)-tetradeca-2,7,9,11-tetraenoate
CID 24805993
methyl pentadeca-2,4,9,12-tetraenoate
CID 71418279
methyl (2E,4E,8Z,10E,12E)-tetradeca-2,4,8,10,12-pentaenoate
CID 139599901
methyl (2E,4Z,6Z,8E,10E,12Z,17R)-7,8,17-trihydroxydocosa-2,4,6,8,10,12-hexaenoate
CID 175821794

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6E)-undeca-2,4,6-trienoate?
The IUPAC name of methyl (2E,4E,6E)-undeca-2,4,6-trienoate (CID 21044545) is methyl (2E,4E,6E)-undeca-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4E,6E)-undeca-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4E,6E)-undeca-2,4,6-trienoate is CCCC/C=C/C=C/C=C/C(=O)OC.
What is the InChIKey of methyl (2E,4E,6E)-undeca-2,4,6-trienoate?
The InChIKey is HUGCGAWYTMJTBM-OBWVEWQSSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h6-11H,3-5H2,1-2H3/b7-6+,9-8+,11-10+.
What are the key properties of methyl (2E,4E,6E)-undeca-2,4,6-trienoate?
methyl (2E,4E,6E)-undeca-2,4,6-trienoate has a molecular weight of 194.27 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6E)-undeca-2,4,6-trienoate is sourced from PubChem (CID 21044545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).