(E,4S,5S)-5-hydroxy-N-methoxy-N,4,6-trimethylhept-2-enamide

C11H21NO3 — CID 10036225

IUPAC(E,4S,5S)-5-hydroxy-N-methoxy-N,4,6-trimethylhept-2-enamide
SMILESCON(C)C(=O)/C=C/[C@H](C)[C@@H](O)C(C)C
InChIInChI=1S/C11H21NO3/c1-8(2)11(14)9(3)6-7-10(13)12(4)15-5/h6-9,11,14H,1-5H3/b7-6+/t9-,11-/m0/s1
InChIKeyKKLBZELBGRZGDT-BZGQNNPNSA-N
MW215.29 g/mol
LogP1.22
Rot. Bonds5

About (E,4S,5S)-5-hydroxy-N-methoxy-N,4,6-trimethylhept-2-enamide

(E,4S,5S)-5-hydroxy-N-methoxy-N,4,6-trimethylhept-2-enamide (PubChem CID 10036225) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is (E,4S,5S)-5-hydroxy-N-methoxy-N,4,6-trimethylhept-2-enamide.

Molecular Properties

Compound Name(E,4S,5S)-5-hydroxy-N-methoxy-N,4,6-trimethylhept-2-enamide
PubChem CID10036225
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name(E,4S,5S)-5-hydroxy-N-methoxy-N,4,6-trimethylhept-2-enamide
SMILESCON(C)C(=O)/C=C/[C@H](C)[C@@H](O)C(C)C
InChIInChI=1S/C11H21NO3/c1-8(2)11(14)9(3)6-7-10(13)12(4)15-5/h6-9,11,14H,1-5H3/b7-6+/t9-,11-/m0/s1
InChIKeyKKLBZELBGRZGDT-BZGQNNPNSA-N
XLogP1.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (E,4S,5S)-5-hydroxy-N-methoxy-N,4,6-trimethylhept-2-enamide?
The IUPAC name of (E,4S,5S)-5-hydroxy-N-methoxy-N,4,6-trimethylhept-2-enamide (CID 10036225) is (E,4S,5S)-5-hydroxy-N-methoxy-N,4,6-trimethylhept-2-enamide.
What is the SMILES notation for (E,4S,5S)-5-hydroxy-N-methoxy-N,4,6-trimethylhept-2-enamide?
The canonical SMILES for (E,4S,5S)-5-hydroxy-N-methoxy-N,4,6-trimethylhept-2-enamide is CON(C)C(=O)/C=C/[C@H](C)[C@@H](O)C(C)C.
What is the InChIKey of (E,4S,5S)-5-hydroxy-N-methoxy-N,4,6-trimethylhept-2-enamide?
The InChIKey is KKLBZELBGRZGDT-BZGQNNPNSA-N. The full InChI is InChI=1S/C11H21NO3/c1-8(2)11(14)9(3)6-7-10(13)12(4)15-5/h6-9,11,14H,1-5H3/b7-6+/t9-,11-/m0/s1.
What are the key properties of (E,4S,5S)-5-hydroxy-N-methoxy-N,4,6-trimethylhept-2-enamide?
(E,4S,5S)-5-hydroxy-N-methoxy-N,4,6-trimethylhept-2-enamide has a molecular weight of 215.29 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5S)-5-hydroxy-N-methoxy-N,4,6-trimethylhept-2-enamide is sourced from PubChem (CID 10036225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).