(2E,4E,6E)-11-hydroxy-4-methyldodeca-2,4,6-trienoic acid

C13H20O3 — CID 10443614

IUPAC(2E,4E,6E)-11-hydroxy-4-methyldodeca-2,4,6-trienoic acid
SMILESCC(/C=C/C(=O)O)=C\C=C\CCCC(C)O
InChIInChI=1S/C13H20O3/c1-11(9-10-13(15)16)7-5-3-4-6-8-12(2)14/h3,5,7,9-10,12,14H,4,6,8H2,1-2H3,(H,15,16)/b5-3+,10-9+,11-7+
InChIKeyXUQIFDLHGYJREE-HLTZDAHQSA-N
MW224.30 g/mol
LogP2.68
Rot. Bonds7

About (2E,4E,6E)-11-hydroxy-4-methyldodeca-2,4,6-trienoic acid

(2E,4E,6E)-11-hydroxy-4-methyldodeca-2,4,6-trienoic acid (PubChem CID 10443614) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2E,4E,6E)-11-hydroxy-4-methyldodeca-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-11-hydroxy-4-methyldodeca-2,4,6-trienoic acid
PubChem CID10443614
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2E,4E,6E)-11-hydroxy-4-methyldodeca-2,4,6-trienoic acid
SMILESCC(/C=C/C(=O)O)=C\C=C\CCCC(C)O
InChIInChI=1S/C13H20O3/c1-11(9-10-13(15)16)7-5-3-4-6-8-12(2)14/h3,5,7,9-10,12,14H,4,6,8H2,1-2H3,(H,15,16)/b5-3+,10-9+,11-7+
InChIKeyXUQIFDLHGYJREE-HLTZDAHQSA-N
XLogP2.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.68
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-11-hydroxy-4-methyldodeca-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-11-hydroxy-4-methyldodeca-2,4,6-trienoic acid (CID 10443614) is (2E,4E,6E)-11-hydroxy-4-methyldodeca-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-11-hydroxy-4-methyldodeca-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-11-hydroxy-4-methyldodeca-2,4,6-trienoic acid is CC(/C=C/C(=O)O)=C\C=C\CCCC(C)O.
What is the InChIKey of (2E,4E,6E)-11-hydroxy-4-methyldodeca-2,4,6-trienoic acid?
The InChIKey is XUQIFDLHGYJREE-HLTZDAHQSA-N. The full InChI is InChI=1S/C13H20O3/c1-11(9-10-13(15)16)7-5-3-4-6-8-12(2)14/h3,5,7,9-10,12,14H,4,6,8H2,1-2H3,(H,15,16)/b5-3+,10-9+,11-7+.
What are the key properties of (2E,4E,6E)-11-hydroxy-4-methyldodeca-2,4,6-trienoic acid?
(2E,4E,6E)-11-hydroxy-4-methyldodeca-2,4,6-trienoic acid has a molecular weight of 224.30 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-11-hydroxy-4-methyldodeca-2,4,6-trienoic acid is sourced from PubChem (CID 10443614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).