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

C16H25NO3 — CID 176792796

IUPAC(2E,7E,9E)-6-hydroxy-N-(2-methylpropyl)-11-oxododeca-2,7,9-trienamide
SMILESCC(=O)/C=C/C=C/C(O)CC/C=C/C(=O)NCC(C)C
InChIInChI=1S/C16H25NO3/c1-13(2)12-17-16(20)11-7-6-10-15(19)9-5-4-8-14(3)18/h4-5,7-9,11,13,15,19H,6,10,12H2,1-3H3,(H,17,20)/b8-4+,9-5+,11-7+
InChIKeySUQQIVKCWULNNY-LPPZWSRQSA-N
MW279.38 g/mol
LogP2.16
Rot. Bonds9

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

(2E,7E,9E)-6-hydroxy-N-(2-methylpropyl)-11-oxododeca-2,7,9-trienamide (PubChem CID 176792796) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (2E,7E,9E)-6-hydroxy-N-(2-methylpropyl)-11-oxododeca-2,7,9-trienamide.

Molecular Properties

Compound Name(2E,7E,9E)-6-hydroxy-N-(2-methylpropyl)-11-oxododeca-2,7,9-trienamide
PubChem CID176792796
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(2E,7E,9E)-6-hydroxy-N-(2-methylpropyl)-11-oxododeca-2,7,9-trienamide
SMILESCC(=O)/C=C/C=C/C(O)CC/C=C/C(=O)NCC(C)C
InChIInChI=1S/C16H25NO3/c1-13(2)12-17-16(20)11-7-6-10-15(19)9-5-4-8-14(3)18/h4-5,7-9,11,13,15,19H,6,10,12H2,1-3H3,(H,17,20)/b8-4+,9-5+,11-7+
InChIKeySUQQIVKCWULNNY-LPPZWSRQSA-N
XLogP2.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methylpropyl)-11-oxododeca-2,7,9-trienamide?
The IUPAC name of (2E,7E,9E)-6-hydroxy-N-(2-methylpropyl)-11-oxododeca-2,7,9-trienamide (CID 176792796) is (2E,7E,9E)-6-hydroxy-N-(2-methylpropyl)-11-oxododeca-2,7,9-trienamide.
What is the SMILES notation for (2E,7E,9E)-6-hydroxy-N-(2-methylpropyl)-11-oxododeca-2,7,9-trienamide?
The canonical SMILES for (2E,7E,9E)-6-hydroxy-N-(2-methylpropyl)-11-oxododeca-2,7,9-trienamide is CC(=O)/C=C/C=C/C(O)CC/C=C/C(=O)NCC(C)C.
What is the InChIKey of (2E,7E,9E)-6-hydroxy-N-(2-methylpropyl)-11-oxododeca-2,7,9-trienamide?
The InChIKey is SUQQIVKCWULNNY-LPPZWSRQSA-N. The full InChI is InChI=1S/C16H25NO3/c1-13(2)12-17-16(20)11-7-6-10-15(19)9-5-4-8-14(3)18/h4-5,7-9,11,13,15,19H,6,10,12H2,1-3H3,(H,17,20)/b8-4+,9-5+,11-7+.
What are the key properties of (2E,7E,9E)-6-hydroxy-N-(2-methylpropyl)-11-oxododeca-2,7,9-trienamide?
(2E,7E,9E)-6-hydroxy-N-(2-methylpropyl)-11-oxododeca-2,7,9-trienamide has a molecular weight of 279.38 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7E,9E)-6-hydroxy-N-(2-methylpropyl)-11-oxododeca-2,7,9-trienamide is sourced from PubChem (CID 176792796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).