(4R,5S,6S)-4-methoxy-5,6-dimethyloctan-2-imine

C11H23NO — CID 174244499

IUPAC(4R,5S,6S)-4-methoxy-5,6-dimethyloctan-2-imine
SMILES[H]/N=C(\C)C[C@@H](OC)[C@@H](C)[C@@H](C)CC
InChIInChI=1S/C11H23NO/c1-6-8(2)10(4)11(13-5)7-9(3)12/h8,10-12H,6-7H2,1-5H3/b12-9+/t8-,10-,11+/m0/s1
InChIKeyZDYZMQVSBPSUIM-KIRIEESXSA-N
MW185.31 g/mol
LogP3.11
Rot. Bonds6

About (4R,5S,6S)-4-methoxy-5,6-dimethyloctan-2-imine

(4R,5S,6S)-4-methoxy-5,6-dimethyloctan-2-imine (PubChem CID 174244499) has the molecular formula C11H23NO and a molecular weight of 185.31 g/mol. Its IUPAC name is (4R,5S,6S)-4-methoxy-5,6-dimethyloctan-2-imine.

Molecular Properties

Compound Name(4R,5S,6S)-4-methoxy-5,6-dimethyloctan-2-imine
PubChem CID174244499
Molecular FormulaC11H23NO
Molecular Weight185.31 g/mol
Exact Mass185.18
IUPAC Name(4R,5S,6S)-4-methoxy-5,6-dimethyloctan-2-imine
SMILES[H]/N=C(\C)C[C@@H](OC)[C@@H](C)[C@@H](C)CC
InChIInChI=1S/C11H23NO/c1-6-8(2)10(4)11(13-5)7-9(3)12/h8,10-12H,6-7H2,1-5H3/b12-9+/t8-,10-,11+/m0/s1
InChIKeyZDYZMQVSBPSUIM-KIRIEESXSA-N
XLogP3.11
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-4-methoxy-5,6-dimethyloctan-2-imine?
The IUPAC name of (4R,5S,6S)-4-methoxy-5,6-dimethyloctan-2-imine (CID 174244499) is (4R,5S,6S)-4-methoxy-5,6-dimethyloctan-2-imine.
What is the SMILES notation for (4R,5S,6S)-4-methoxy-5,6-dimethyloctan-2-imine?
The canonical SMILES for (4R,5S,6S)-4-methoxy-5,6-dimethyloctan-2-imine is [H]/N=C(\C)C[C@@H](OC)[C@@H](C)[C@@H](C)CC.
What is the InChIKey of (4R,5S,6S)-4-methoxy-5,6-dimethyloctan-2-imine?
The InChIKey is ZDYZMQVSBPSUIM-KIRIEESXSA-N. The full InChI is InChI=1S/C11H23NO/c1-6-8(2)10(4)11(13-5)7-9(3)12/h8,10-12H,6-7H2,1-5H3/b12-9+/t8-,10-,11+/m0/s1.
What are the key properties of (4R,5S,6S)-4-methoxy-5,6-dimethyloctan-2-imine?
(4R,5S,6S)-4-methoxy-5,6-dimethyloctan-2-imine has a molecular weight of 185.31 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-4-methoxy-5,6-dimethyloctan-2-imine is sourced from PubChem (CID 174244499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).