methyl (4Z,6E)-3-methylundeca-4,6-dienoate

C13H22O2 — CID 139263830

IUPACmethyl (4Z,6E)-3-methylundeca-4,6-dienoate
SMILESCCCC/C=C/C=C\C(C)CC(=O)OC
InChIInChI=1S/C13H22O2/c1-4-5-6-7-8-9-10-12(2)11-13(14)15-3/h7-10,12H,4-6,11H2,1-3H3/b8-7+,10-9-
InChIKeyBIUOUWUBCABBCN-GOJKSUSPSA-N
MW210.32 g/mol
LogP3.49
Rot. Bonds7

About methyl (4Z,6E)-3-methylundeca-4,6-dienoate

methyl (4Z,6E)-3-methylundeca-4,6-dienoate (PubChem CID 139263830) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is methyl (4Z,6E)-3-methylundeca-4,6-dienoate.

Molecular Properties

Compound Namemethyl (4Z,6E)-3-methylundeca-4,6-dienoate
PubChem CID139263830
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namemethyl (4Z,6E)-3-methylundeca-4,6-dienoate
SMILESCCCC/C=C/C=C\C(C)CC(=O)OC
InChIInChI=1S/C13H22O2/c1-4-5-6-7-8-9-10-12(2)11-13(14)15-3/h7-10,12H,4-6,11H2,1-3H3/b8-7+,10-9-
InChIKeyBIUOUWUBCABBCN-GOJKSUSPSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4Z,6E)-3-methylundeca-4,6-dienoate?
The IUPAC name of methyl (4Z,6E)-3-methylundeca-4,6-dienoate (CID 139263830) is methyl (4Z,6E)-3-methylundeca-4,6-dienoate.
What is the SMILES notation for methyl (4Z,6E)-3-methylundeca-4,6-dienoate?
The canonical SMILES for methyl (4Z,6E)-3-methylundeca-4,6-dienoate is CCCC/C=C/C=C\C(C)CC(=O)OC.
What is the InChIKey of methyl (4Z,6E)-3-methylundeca-4,6-dienoate?
The InChIKey is BIUOUWUBCABBCN-GOJKSUSPSA-N. The full InChI is InChI=1S/C13H22O2/c1-4-5-6-7-8-9-10-12(2)11-13(14)15-3/h7-10,12H,4-6,11H2,1-3H3/b8-7+,10-9-.
What are the key properties of methyl (4Z,6E)-3-methylundeca-4,6-dienoate?
methyl (4Z,6E)-3-methylundeca-4,6-dienoate has a molecular weight of 210.32 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z,6E)-3-methylundeca-4,6-dienoate is sourced from PubChem (CID 139263830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).