(E)-but-1-ene-1,4-diol;2-(oxiran-2-ylmethoxymethyl)oxirane

C10H18O5 — CID 19837825

IUPAC(E)-but-1-ene-1,4-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.O/C=C/CCO
InChIInChI=1S/C6H10O3.C4H8O2/c1(5-3-8-5)7-2-6-4-9-6;5-3-1-2-4-6/h5-6H,1-4H2;1,3,5-6H,2,4H2/b;3-1+
InChIKeyJWHSTNWEHAORCE-NBPLQZBRSA-N
MW218.25 g/mol
LogP0.24
Rot. Bonds6

About (E)-but-1-ene-1,4-diol;2-(oxiran-2-ylmethoxymethyl)oxirane

(E)-but-1-ene-1,4-diol;2-(oxiran-2-ylmethoxymethyl)oxirane (PubChem CID 19837825) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is (E)-but-1-ene-1,4-diol;2-(oxiran-2-ylmethoxymethyl)oxirane.

Molecular Properties

Compound Name(E)-but-1-ene-1,4-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
PubChem CID19837825
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name(E)-but-1-ene-1,4-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.O/C=C/CCO
InChIInChI=1S/C6H10O3.C4H8O2/c1(5-3-8-5)7-2-6-4-9-6;5-3-1-2-4-6/h5-6H,1-4H2;1,3,5-6H,2,4H2/b;3-1+
InChIKeyJWHSTNWEHAORCE-NBPLQZBRSA-N
XLogP0.24
TPSA74.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-1-ene-1,4-diol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The IUPAC name of (E)-but-1-ene-1,4-diol;2-(oxiran-2-ylmethoxymethyl)oxirane (CID 19837825) is (E)-but-1-ene-1,4-diol;2-(oxiran-2-ylmethoxymethyl)oxirane.
What is the SMILES notation for (E)-but-1-ene-1,4-diol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The canonical SMILES for (E)-but-1-ene-1,4-diol;2-(oxiran-2-ylmethoxymethyl)oxirane is C(OCC1CO1)C1CO1.O/C=C/CCO.
What is the InChIKey of (E)-but-1-ene-1,4-diol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The InChIKey is JWHSTNWEHAORCE-NBPLQZBRSA-N. The full InChI is InChI=1S/C6H10O3.C4H8O2/c1(5-3-8-5)7-2-6-4-9-6;5-3-1-2-4-6/h5-6H,1-4H2;1,3,5-6H,2,4H2/b;3-1+.
What are the key properties of (E)-but-1-ene-1,4-diol;2-(oxiran-2-ylmethoxymethyl)oxirane?
(E)-but-1-ene-1,4-diol;2-(oxiran-2-ylmethoxymethyl)oxirane has a molecular weight of 218.25 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-1-ene-1,4-diol;2-(oxiran-2-ylmethoxymethyl)oxirane is sourced from PubChem (CID 19837825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).