(2E,5R)-5-hydroxy-N-methoxy-N-methylhepta-2,6-dienamide

C9H15NO3 — CID 88901777

IUPAC(2E,5R)-5-hydroxy-N-methoxy-N-methylhepta-2,6-dienamide
SMILESC=C[C@H](O)C/C=C/C(=O)N(C)OC
InChIInChI=1S/C9H15NO3/c1-4-8(11)6-5-7-9(12)10(2)13-3/h4-5,7-8,11H,1,6H2,2-3H3/b7-5+/t8-/m0/s1
InChIKeyQWYSOCGLHFWLNZ-IVGLGHLBSA-N
MW185.22 g/mol
LogP0.50
Rot. Bonds5

About (2E,5R)-5-hydroxy-N-methoxy-N-methylhepta-2,6-dienamide

(2E,5R)-5-hydroxy-N-methoxy-N-methylhepta-2,6-dienamide (PubChem CID 88901777) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (2E,5R)-5-hydroxy-N-methoxy-N-methylhepta-2,6-dienamide.

Molecular Properties

Compound Name(2E,5R)-5-hydroxy-N-methoxy-N-methylhepta-2,6-dienamide
PubChem CID88901777
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(2E,5R)-5-hydroxy-N-methoxy-N-methylhepta-2,6-dienamide
SMILESC=C[C@H](O)C/C=C/C(=O)N(C)OC
InChIInChI=1S/C9H15NO3/c1-4-8(11)6-5-7-9(12)10(2)13-3/h4-5,7-8,11H,1,6H2,2-3H3/b7-5+/t8-/m0/s1
InChIKeyQWYSOCGLHFWLNZ-IVGLGHLBSA-N
XLogP0.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5R)-5-hydroxy-N-methoxy-N-methylhepta-2,6-dienamide?
The IUPAC name of (2E,5R)-5-hydroxy-N-methoxy-N-methylhepta-2,6-dienamide (CID 88901777) is (2E,5R)-5-hydroxy-N-methoxy-N-methylhepta-2,6-dienamide.
What is the SMILES notation for (2E,5R)-5-hydroxy-N-methoxy-N-methylhepta-2,6-dienamide?
The canonical SMILES for (2E,5R)-5-hydroxy-N-methoxy-N-methylhepta-2,6-dienamide is C=C[C@H](O)C/C=C/C(=O)N(C)OC.
What is the InChIKey of (2E,5R)-5-hydroxy-N-methoxy-N-methylhepta-2,6-dienamide?
The InChIKey is QWYSOCGLHFWLNZ-IVGLGHLBSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-8(11)6-5-7-9(12)10(2)13-3/h4-5,7-8,11H,1,6H2,2-3H3/b7-5+/t8-/m0/s1.
What are the key properties of (2E,5R)-5-hydroxy-N-methoxy-N-methylhepta-2,6-dienamide?
(2E,5R)-5-hydroxy-N-methoxy-N-methylhepta-2,6-dienamide has a molecular weight of 185.22 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-5-hydroxy-N-methoxy-N-methylhepta-2,6-dienamide is sourced from PubChem (CID 88901777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).