[(E,2S,3R)-5-amino-2,3-dimethylhept-4-enoxy]methoxymethanol

C11H23NO3 — CID 163445727

IUPAC[(E,2S,3R)-5-amino-2,3-dimethylhept-4-enoxy]methoxymethanol
SMILESCC/C(N)=C\[C@@H](C)[C@H](C)COCOCO
InChIInChI=1S/C11H23NO3/c1-4-11(12)5-9(2)10(3)6-14-8-15-7-13/h5,9-10,13H,4,6-8,12H2,1-3H3/b11-5+/t9-,10-/m1/s1
InChIKeyBCIRMLIQBKVSKR-PULSAQFYSA-N
MW217.31 g/mol
LogP1.45
Rot. Bonds8

About [(E,2S,3R)-5-amino-2,3-dimethylhept-4-enoxy]methoxymethanol

[(E,2S,3R)-5-amino-2,3-dimethylhept-4-enoxy]methoxymethanol (PubChem CID 163445727) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is [(E,2S,3R)-5-amino-2,3-dimethylhept-4-enoxy]methoxymethanol.

Molecular Properties

Compound Name[(E,2S,3R)-5-amino-2,3-dimethylhept-4-enoxy]methoxymethanol
PubChem CID163445727
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Name[(E,2S,3R)-5-amino-2,3-dimethylhept-4-enoxy]methoxymethanol
SMILESCC/C(N)=C\[C@@H](C)[C@H](C)COCOCO
InChIInChI=1S/C11H23NO3/c1-4-11(12)5-9(2)10(3)6-14-8-15-7-13/h5,9-10,13H,4,6-8,12H2,1-3H3/b11-5+/t9-,10-/m1/s1
InChIKeyBCIRMLIQBKVSKR-PULSAQFYSA-N
XLogP1.45
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-5-amino-2,3-dimethylhept-4-enoxy]methoxymethanol?
The IUPAC name of [(E,2S,3R)-5-amino-2,3-dimethylhept-4-enoxy]methoxymethanol (CID 163445727) is [(E,2S,3R)-5-amino-2,3-dimethylhept-4-enoxy]methoxymethanol.
What is the SMILES notation for [(E,2S,3R)-5-amino-2,3-dimethylhept-4-enoxy]methoxymethanol?
The canonical SMILES for [(E,2S,3R)-5-amino-2,3-dimethylhept-4-enoxy]methoxymethanol is CC/C(N)=C\[C@@H](C)[C@H](C)COCOCO.
What is the InChIKey of [(E,2S,3R)-5-amino-2,3-dimethylhept-4-enoxy]methoxymethanol?
The InChIKey is BCIRMLIQBKVSKR-PULSAQFYSA-N. The full InChI is InChI=1S/C11H23NO3/c1-4-11(12)5-9(2)10(3)6-14-8-15-7-13/h5,9-10,13H,4,6-8,12H2,1-3H3/b11-5+/t9-,10-/m1/s1.
What are the key properties of [(E,2S,3R)-5-amino-2,3-dimethylhept-4-enoxy]methoxymethanol?
[(E,2S,3R)-5-amino-2,3-dimethylhept-4-enoxy]methoxymethanol has a molecular weight of 217.31 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-5-amino-2,3-dimethylhept-4-enoxy]methoxymethanol is sourced from PubChem (CID 163445727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).