methyl (3E,7E)-undeca-3,7-dienoate

C12H20O2 — CID 102118339

IUPACmethyl (3E,7E)-undeca-3,7-dienoate
SMILESCCC/C=C/CC/C=C/CC(=O)OC
InChIInChI=1S/C12H20O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h5-6,9-10H,3-4,7-8,11H2,1-2H3/b6-5+,10-9+
InChIKeyITKSTPCDMSGAOX-QPHGKBKNSA-N
MW196.29 g/mol
LogP3.24
Rot. Bonds7

About methyl (3E,7E)-undeca-3,7-dienoate

methyl (3E,7E)-undeca-3,7-dienoate (PubChem CID 102118339) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is methyl (3E,7E)-undeca-3,7-dienoate.

Molecular Properties

Compound Namemethyl (3E,7E)-undeca-3,7-dienoate
PubChem CID102118339
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namemethyl (3E,7E)-undeca-3,7-dienoate
SMILESCCC/C=C/CC/C=C/CC(=O)OC
InChIInChI=1S/C12H20O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h5-6,9-10H,3-4,7-8,11H2,1-2H3/b6-5+,10-9+
InChIKeyITKSTPCDMSGAOX-QPHGKBKNSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.24
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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Related Compounds

methyl (3E,6E)-deca-3,6-dienoate
CID 18319379
methyl tridec-3-enoate
CID 72597559
methyl (Z)-hexadec-3-enoate
CID 91746830
methyl (Z)-oct-4-enoate
CID 5352774
methyl 6-bromohex-3-enoate
CID 54416291
ethyl hept-3-enoate
CID 533698
methyl (Z)-hexadec-12-enoate
CID 10978485
methyl (3E,6E)-octadeca-3,6-dienoate
CID 14122947
dimethyl (E)-non-3-enedioate
CID 14690983
methyl (Z)-7-methoxyhept-3-enoate
CID 117267279
dimethyl (E)-hexacos-3-enedioate
CID 118195406
methyl (E)-6-oxohept-3-enoate
CID 58421988

Frequently Asked Questions

What is the IUPAC name of methyl (3E,7E)-undeca-3,7-dienoate?
The IUPAC name of methyl (3E,7E)-undeca-3,7-dienoate (CID 102118339) is methyl (3E,7E)-undeca-3,7-dienoate.
What is the SMILES notation for methyl (3E,7E)-undeca-3,7-dienoate?
The canonical SMILES for methyl (3E,7E)-undeca-3,7-dienoate is CCC/C=C/CC/C=C/CC(=O)OC.
What is the InChIKey of methyl (3E,7E)-undeca-3,7-dienoate?
The InChIKey is ITKSTPCDMSGAOX-QPHGKBKNSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h5-6,9-10H,3-4,7-8,11H2,1-2H3/b6-5+,10-9+.
What are the key properties of methyl (3E,7E)-undeca-3,7-dienoate?
methyl (3E,7E)-undeca-3,7-dienoate has a molecular weight of 196.29 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E,7E)-undeca-3,7-dienoate is sourced from PubChem (CID 102118339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).