methyl (2E,6E,10R)-11-hydroxy-10-(2-hydroxypropanoyloxy)-11-methyldodeca-2,6-dienoate

C17H28O6 — CID 171119449

IUPACmethyl (2E,6E,10R)-11-hydroxy-10-(2-hydroxypropanoyloxy)-11-methyldodeca-2,6-dienoate
SMILESCOC(=O)/C=C/CC/C=C/CC[C@@H](OC(=O)C(C)O)C(C)(C)O
InChIInChI=1S/C17H28O6/c1-13(18)16(20)23-14(17(2,3)21)11-9-7-5-6-8-10-12-15(19)22-4/h5,7,10,12-14,18,21H,6,8-9,11H2,1-4H3/b7-5+,12-10+/t13?,14-/m1/s1
InChIKeyJOHZQAVFHKLUMH-UFNCYJSYSA-N
MW328.41 g/mol
LogP1.90
Rot. Bonds10

About methyl (2E,6E,10R)-11-hydroxy-10-(2-hydroxypropanoyloxy)-11-methyldodeca-2,6-dienoate

methyl (2E,6E,10R)-11-hydroxy-10-(2-hydroxypropanoyloxy)-11-methyldodeca-2,6-dienoate (PubChem CID 171119449) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is methyl (2E,6E,10R)-11-hydroxy-10-(2-hydroxypropanoyloxy)-11-methyldodeca-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,6E,10R)-11-hydroxy-10-(2-hydroxypropanoyloxy)-11-methyldodeca-2,6-dienoate
PubChem CID171119449
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Namemethyl (2E,6E,10R)-11-hydroxy-10-(2-hydroxypropanoyloxy)-11-methyldodeca-2,6-dienoate
SMILESCOC(=O)/C=C/CC/C=C/CC[C@@H](OC(=O)C(C)O)C(C)(C)O
InChIInChI=1S/C17H28O6/c1-13(18)16(20)23-14(17(2,3)21)11-9-7-5-6-8-10-12-15(19)22-4/h5,7,10,12-14,18,21H,6,8-9,11H2,1-4H3/b7-5+,12-10+/t13?,14-/m1/s1
InChIKeyJOHZQAVFHKLUMH-UFNCYJSYSA-N
XLogP1.90
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,6E,10R)-11-hydroxy-10-(2-hydroxypropanoyloxy)-11-methyldodeca-2,6-dienoate?
The IUPAC name of methyl (2E,6E,10R)-11-hydroxy-10-(2-hydroxypropanoyloxy)-11-methyldodeca-2,6-dienoate (CID 171119449) is methyl (2E,6E,10R)-11-hydroxy-10-(2-hydroxypropanoyloxy)-11-methyldodeca-2,6-dienoate.
What is the SMILES notation for methyl (2E,6E,10R)-11-hydroxy-10-(2-hydroxypropanoyloxy)-11-methyldodeca-2,6-dienoate?
The canonical SMILES for methyl (2E,6E,10R)-11-hydroxy-10-(2-hydroxypropanoyloxy)-11-methyldodeca-2,6-dienoate is COC(=O)/C=C/CC/C=C/CC[C@@H](OC(=O)C(C)O)C(C)(C)O.
What is the InChIKey of methyl (2E,6E,10R)-11-hydroxy-10-(2-hydroxypropanoyloxy)-11-methyldodeca-2,6-dienoate?
The InChIKey is JOHZQAVFHKLUMH-UFNCYJSYSA-N. The full InChI is InChI=1S/C17H28O6/c1-13(18)16(20)23-14(17(2,3)21)11-9-7-5-6-8-10-12-15(19)22-4/h5,7,10,12-14,18,21H,6,8-9,11H2,1-4H3/b7-5+,12-10+/t13?,14-/m1/s1.
What are the key properties of methyl (2E,6E,10R)-11-hydroxy-10-(2-hydroxypropanoyloxy)-11-methyldodeca-2,6-dienoate?
methyl (2E,6E,10R)-11-hydroxy-10-(2-hydroxypropanoyloxy)-11-methyldodeca-2,6-dienoate has a molecular weight of 328.41 g/mol, XLogP of 1.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E,10R)-11-hydroxy-10-(2-hydroxypropanoyloxy)-11-methyldodeca-2,6-dienoate is sourced from PubChem (CID 171119449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).