3-[(E)-but-1-enoxy]propane-1,2-diol

C7H14O3 — CID 6437890

IUPAC3-[(E)-but-1-enoxy]propane-1,2-diol
SMILESCC/C=C/OCC(O)CO
InChIInChI=1S/C7H14O3/c1-2-3-4-10-6-7(9)5-8/h3-4,7-9H,2,5-6H2,1H3/b4-3+
InChIKeyWVRYFQNFOFQUFV-ONEGZZNKSA-N
MW146.19 g/mol
LogP0.28
Rot. Bonds5

About 3-[(E)-but-1-enoxy]propane-1,2-diol

3-[(E)-but-1-enoxy]propane-1,2-diol (PubChem CID 6437890) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 3-[(E)-but-1-enoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[(E)-but-1-enoxy]propane-1,2-diol
PubChem CID6437890
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name3-[(E)-but-1-enoxy]propane-1,2-diol
SMILESCC/C=C/OCC(O)CO
InChIInChI=1S/C7H14O3/c1-2-3-4-10-6-7(9)5-8/h3-4,7-9H,2,5-6H2,1H3/b4-3+
InChIKeyWVRYFQNFOFQUFV-ONEGZZNKSA-N
XLogP0.28
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-1-enoxy]propane-1,2-diol?
The IUPAC name of 3-[(E)-but-1-enoxy]propane-1,2-diol (CID 6437890) is 3-[(E)-but-1-enoxy]propane-1,2-diol.
What is the SMILES notation for 3-[(E)-but-1-enoxy]propane-1,2-diol?
The canonical SMILES for 3-[(E)-but-1-enoxy]propane-1,2-diol is CC/C=C/OCC(O)CO.
What is the InChIKey of 3-[(E)-but-1-enoxy]propane-1,2-diol?
The InChIKey is WVRYFQNFOFQUFV-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H14O3/c1-2-3-4-10-6-7(9)5-8/h3-4,7-9H,2,5-6H2,1H3/b4-3+.
What are the key properties of 3-[(E)-but-1-enoxy]propane-1,2-diol?
3-[(E)-but-1-enoxy]propane-1,2-diol has a molecular weight of 146.19 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-1-enoxy]propane-1,2-diol is sourced from PubChem (CID 6437890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).