methyl (2E,5E)-10-hydroxyundeca-2,5-dienoate

C12H20O3 — CID 23272486

IUPACmethyl (2E,5E)-10-hydroxyundeca-2,5-dienoate
SMILESCOC(=O)/C=C/C/C=C/CCCC(C)O
InChIInChI=1S/C12H20O3/c1-11(13)9-7-5-3-4-6-8-10-12(14)15-2/h3-4,8,10-11,13H,5-7,9H2,1-2H3/b4-3+,10-8+
InChIKeySYNSSXZINJYVOT-FJMRRMLCSA-N
MW212.29 g/mol
LogP2.21
Rot. Bonds7

About methyl (2E,5E)-10-hydroxyundeca-2,5-dienoate

methyl (2E,5E)-10-hydroxyundeca-2,5-dienoate (PubChem CID 23272486) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl (2E,5E)-10-hydroxyundeca-2,5-dienoate.

Molecular Properties

Compound Namemethyl (2E,5E)-10-hydroxyundeca-2,5-dienoate
PubChem CID23272486
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl (2E,5E)-10-hydroxyundeca-2,5-dienoate
SMILESCOC(=O)/C=C/C/C=C/CCCC(C)O
InChIInChI=1S/C12H20O3/c1-11(13)9-7-5-3-4-6-8-10-12(14)15-2/h3-4,8,10-11,13H,5-7,9H2,1-2H3/b4-3+,10-8+
InChIKeySYNSSXZINJYVOT-FJMRRMLCSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of methyl (2E,5E)-10-hydroxyundeca-2,5-dienoate?
The IUPAC name of methyl (2E,5E)-10-hydroxyundeca-2,5-dienoate (CID 23272486) is methyl (2E,5E)-10-hydroxyundeca-2,5-dienoate.
What is the SMILES notation for methyl (2E,5E)-10-hydroxyundeca-2,5-dienoate?
The canonical SMILES for methyl (2E,5E)-10-hydroxyundeca-2,5-dienoate is COC(=O)/C=C/C/C=C/CCCC(C)O.
What is the InChIKey of methyl (2E,5E)-10-hydroxyundeca-2,5-dienoate?
The InChIKey is SYNSSXZINJYVOT-FJMRRMLCSA-N. The full InChI is InChI=1S/C12H20O3/c1-11(13)9-7-5-3-4-6-8-10-12(14)15-2/h3-4,8,10-11,13H,5-7,9H2,1-2H3/b4-3+,10-8+.
What are the key properties of methyl (2E,5E)-10-hydroxyundeca-2,5-dienoate?
methyl (2E,5E)-10-hydroxyundeca-2,5-dienoate has a molecular weight of 212.29 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5E)-10-hydroxyundeca-2,5-dienoate is sourced from PubChem (CID 23272486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).