(2E,5S)-5-hydroxy-N-methoxy-N,4,4-trimethylhepta-2,6-dienamide

C11H19NO3 — CID 135042580

IUPAC(2E,5S)-5-hydroxy-N-methoxy-N,4,4-trimethylhepta-2,6-dienamide
SMILESC=C[C@H](O)C(C)(C)/C=C/C(=O)N(C)OC
InChIInChI=1S/C11H19NO3/c1-6-9(13)11(2,3)8-7-10(14)12(4)15-5/h6-9,13H,1H2,2-5H3/b8-7+/t9-/m0/s1
InChIKeyHMLSPNJVBAQLHB-FLOXNTQESA-N
MW213.28 g/mol
LogP1.14
Rot. Bonds5

About (2E,5S)-5-hydroxy-N-methoxy-N,4,4-trimethylhepta-2,6-dienamide

(2E,5S)-5-hydroxy-N-methoxy-N,4,4-trimethylhepta-2,6-dienamide (PubChem CID 135042580) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (2E,5S)-5-hydroxy-N-methoxy-N,4,4-trimethylhepta-2,6-dienamide.

Molecular Properties

Compound Name(2E,5S)-5-hydroxy-N-methoxy-N,4,4-trimethylhepta-2,6-dienamide
PubChem CID135042580
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(2E,5S)-5-hydroxy-N-methoxy-N,4,4-trimethylhepta-2,6-dienamide
SMILESC=C[C@H](O)C(C)(C)/C=C/C(=O)N(C)OC
InChIInChI=1S/C11H19NO3/c1-6-9(13)11(2,3)8-7-10(14)12(4)15-5/h6-9,13H,1H2,2-5H3/b8-7+/t9-/m0/s1
InChIKeyHMLSPNJVBAQLHB-FLOXNTQESA-N
XLogP1.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.14
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,5S)-5-hydroxy-N-methoxy-N,4,4-trimethylhepta-2,6-dienamide?
The IUPAC name of (2E,5S)-5-hydroxy-N-methoxy-N,4,4-trimethylhepta-2,6-dienamide (CID 135042580) is (2E,5S)-5-hydroxy-N-methoxy-N,4,4-trimethylhepta-2,6-dienamide.
What is the SMILES notation for (2E,5S)-5-hydroxy-N-methoxy-N,4,4-trimethylhepta-2,6-dienamide?
The canonical SMILES for (2E,5S)-5-hydroxy-N-methoxy-N,4,4-trimethylhepta-2,6-dienamide is C=C[C@H](O)C(C)(C)/C=C/C(=O)N(C)OC.
What is the InChIKey of (2E,5S)-5-hydroxy-N-methoxy-N,4,4-trimethylhepta-2,6-dienamide?
The InChIKey is HMLSPNJVBAQLHB-FLOXNTQESA-N. The full InChI is InChI=1S/C11H19NO3/c1-6-9(13)11(2,3)8-7-10(14)12(4)15-5/h6-9,13H,1H2,2-5H3/b8-7+/t9-/m0/s1.
What are the key properties of (2E,5S)-5-hydroxy-N-methoxy-N,4,4-trimethylhepta-2,6-dienamide?
(2E,5S)-5-hydroxy-N-methoxy-N,4,4-trimethylhepta-2,6-dienamide has a molecular weight of 213.28 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-5-hydroxy-N-methoxy-N,4,4-trimethylhepta-2,6-dienamide is sourced from PubChem (CID 135042580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).