(2E,7E,9E)-6-hydroxy-N-(2-hydroxy-2-methylpropyl)-11-methoxydodeca-2,7,9-trienamide

C17H29NO4 — CID 11472409

IUPAC(2E,7E,9E)-6-hydroxy-N-(2-hydroxy-2-methylpropyl)-11-methoxydodeca-2,7,9-trienamide
SMILESCOC(C)/C=C/C=C/C(O)CC/C=C/C(=O)NCC(C)(C)O
InChIInChI=1S/C17H29NO4/c1-14(22-4)9-5-6-10-15(19)11-7-8-12-16(20)18-13-17(2,3)21/h5-6,8-10,12,14-15,19,21H,7,11,13H2,1-4H3,(H,18,20)/b9-5+,10-6+,12-8+
InChIKeyZLKKLJOJWAWRKR-FUJKHKHKSA-N
MW311.42 g/mol
LogP1.72
Rot. Bonds10

About (2E,7E,9E)-6-hydroxy-N-(2-hydroxy-2-methylpropyl)-11-methoxydodeca-2,7,9-trienamide

(2E,7E,9E)-6-hydroxy-N-(2-hydroxy-2-methylpropyl)-11-methoxydodeca-2,7,9-trienamide (PubChem CID 11472409) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is (2E,7E,9E)-6-hydroxy-N-(2-hydroxy-2-methylpropyl)-11-methoxydodeca-2,7,9-trienamide.

Molecular Properties

Compound Name(2E,7E,9E)-6-hydroxy-N-(2-hydroxy-2-methylpropyl)-11-methoxydodeca-2,7,9-trienamide
PubChem CID11472409
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name(2E,7E,9E)-6-hydroxy-N-(2-hydroxy-2-methylpropyl)-11-methoxydodeca-2,7,9-trienamide
SMILESCOC(C)/C=C/C=C/C(O)CC/C=C/C(=O)NCC(C)(C)O
InChIInChI=1S/C17H29NO4/c1-14(22-4)9-5-6-10-15(19)11-7-8-12-16(20)18-13-17(2,3)21/h5-6,8-10,12,14-15,19,21H,7,11,13H2,1-4H3,(H,18,20)/b9-5+,10-6+,12-8+
InChIKeyZLKKLJOJWAWRKR-FUJKHKHKSA-N
XLogP1.72
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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,7E,9E)-6-hydroxy-N-(2-hydroxy-2-methylpropyl)-11-methoxydodeca-2,7,9-trienamide?
The IUPAC name of (2E,7E,9E)-6-hydroxy-N-(2-hydroxy-2-methylpropyl)-11-methoxydodeca-2,7,9-trienamide (CID 11472409) is (2E,7E,9E)-6-hydroxy-N-(2-hydroxy-2-methylpropyl)-11-methoxydodeca-2,7,9-trienamide.
What is the SMILES notation for (2E,7E,9E)-6-hydroxy-N-(2-hydroxy-2-methylpropyl)-11-methoxydodeca-2,7,9-trienamide?
The canonical SMILES for (2E,7E,9E)-6-hydroxy-N-(2-hydroxy-2-methylpropyl)-11-methoxydodeca-2,7,9-trienamide is COC(C)/C=C/C=C/C(O)CC/C=C/C(=O)NCC(C)(C)O.
What is the InChIKey of (2E,7E,9E)-6-hydroxy-N-(2-hydroxy-2-methylpropyl)-11-methoxydodeca-2,7,9-trienamide?
The InChIKey is ZLKKLJOJWAWRKR-FUJKHKHKSA-N. The full InChI is InChI=1S/C17H29NO4/c1-14(22-4)9-5-6-10-15(19)11-7-8-12-16(20)18-13-17(2,3)21/h5-6,8-10,12,14-15,19,21H,7,11,13H2,1-4H3,(H,18,20)/b9-5+,10-6+,12-8+.
What are the key properties of (2E,7E,9E)-6-hydroxy-N-(2-hydroxy-2-methylpropyl)-11-methoxydodeca-2,7,9-trienamide?
(2E,7E,9E)-6-hydroxy-N-(2-hydroxy-2-methylpropyl)-11-methoxydodeca-2,7,9-trienamide has a molecular weight of 311.42 g/mol, XLogP of 1.72, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7E,9E)-6-hydroxy-N-(2-hydroxy-2-methylpropyl)-11-methoxydodeca-2,7,9-trienamide is sourced from PubChem (CID 11472409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).