1-[[2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-methylamino]-3-prop-2-enoxypropan-2-ol

C13H25NO4 — CID 118345092

IUPAC1-[[2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-methylamino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(C)CC(O)CO/C=C/C
InChIInChI=1S/C13H25NO4/c1-4-6-17-10-12(15)8-14(3)9-13(16)11-18-7-5-2/h4-5,7,12-13,15-16H,1,6,8-11H2,2-3H3/b7-5+
InChIKeyIUNCRCFNUWFMAP-FNORWQNLSA-N
MW259.35 g/mol
LogP0.39
Rot. Bonds11

About 1-[[2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-methylamino]-3-prop-2-enoxypropan-2-ol

1-[[2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-methylamino]-3-prop-2-enoxypropan-2-ol (PubChem CID 118345092) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[[2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-methylamino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name1-[[2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-methylamino]-3-prop-2-enoxypropan-2-ol
PubChem CID118345092
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name1-[[2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-methylamino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(C)CC(O)CO/C=C/C
InChIInChI=1S/C13H25NO4/c1-4-6-17-10-12(15)8-14(3)9-13(16)11-18-7-5-2/h4-5,7,12-13,15-16H,1,6,8-11H2,2-3H3/b7-5+
InChIKeyIUNCRCFNUWFMAP-FNORWQNLSA-N
XLogP0.39
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-methylamino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of 1-[[2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-methylamino]-3-prop-2-enoxypropan-2-ol (CID 118345092) is 1-[[2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-methylamino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for 1-[[2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-methylamino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for 1-[[2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-methylamino]-3-prop-2-enoxypropan-2-ol is C=CCOCC(O)CN(C)CC(O)CO/C=C/C.
What is the InChIKey of 1-[[2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-methylamino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is IUNCRCFNUWFMAP-FNORWQNLSA-N. The full InChI is InChI=1S/C13H25NO4/c1-4-6-17-10-12(15)8-14(3)9-13(16)11-18-7-5-2/h4-5,7,12-13,15-16H,1,6,8-11H2,2-3H3/b7-5+.
What are the key properties of 1-[[2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-methylamino]-3-prop-2-enoxypropan-2-ol?
1-[[2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-methylamino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 259.35 g/mol, XLogP of 0.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-methylamino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 118345092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).