4-(hydroxymethyl)pent-2-ene-1,5-diol;2-(oxiran-2-ylmethoxymethyl)oxirane

C12H22O6 — CID 173499867

IUPAC4-(hydroxymethyl)pent-2-ene-1,5-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.OCC=CC(CO)CO
InChIInChI=1S/C6H10O3.C6H12O3/c1(5-3-8-5)7-2-6-4-9-6;7-3-1-2-6(4-8)5-9/h5-6H,1-4H2;1-2,6-9H,3-5H2
InChIKeyJIQDMCJGUKWTLX-UHFFFAOYSA-N
MW262.30 g/mol
LogP-1.06
Rot. Bonds8

About 4-(hydroxymethyl)pent-2-ene-1,5-diol;2-(oxiran-2-ylmethoxymethyl)oxirane

4-(hydroxymethyl)pent-2-ene-1,5-diol;2-(oxiran-2-ylmethoxymethyl)oxirane (PubChem CID 173499867) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is 4-(hydroxymethyl)pent-2-ene-1,5-diol;2-(oxiran-2-ylmethoxymethyl)oxirane.

Molecular Properties

Compound Name4-(hydroxymethyl)pent-2-ene-1,5-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
PubChem CID173499867
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name4-(hydroxymethyl)pent-2-ene-1,5-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.OCC=CC(CO)CO
InChIInChI=1S/C6H10O3.C6H12O3/c1(5-3-8-5)7-2-6-4-9-6;7-3-1-2-6(4-8)5-9/h5-6H,1-4H2;1-2,6-9H,3-5H2
InChIKeyJIQDMCJGUKWTLX-UHFFFAOYSA-N
XLogP-1.06
TPSA94.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)pent-2-ene-1,5-diol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The IUPAC name of 4-(hydroxymethyl)pent-2-ene-1,5-diol;2-(oxiran-2-ylmethoxymethyl)oxirane (CID 173499867) is 4-(hydroxymethyl)pent-2-ene-1,5-diol;2-(oxiran-2-ylmethoxymethyl)oxirane.
What is the SMILES notation for 4-(hydroxymethyl)pent-2-ene-1,5-diol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The canonical SMILES for 4-(hydroxymethyl)pent-2-ene-1,5-diol;2-(oxiran-2-ylmethoxymethyl)oxirane is C(OCC1CO1)C1CO1.OCC=CC(CO)CO.
What is the InChIKey of 4-(hydroxymethyl)pent-2-ene-1,5-diol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The InChIKey is JIQDMCJGUKWTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C6H12O3/c1(5-3-8-5)7-2-6-4-9-6;7-3-1-2-6(4-8)5-9/h5-6H,1-4H2;1-2,6-9H,3-5H2.
What are the key properties of 4-(hydroxymethyl)pent-2-ene-1,5-diol;2-(oxiran-2-ylmethoxymethyl)oxirane?
4-(hydroxymethyl)pent-2-ene-1,5-diol;2-(oxiran-2-ylmethoxymethyl)oxirane has a molecular weight of 262.30 g/mol, XLogP of -1.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)pent-2-ene-1,5-diol;2-(oxiran-2-ylmethoxymethyl)oxirane is sourced from PubChem (CID 173499867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).