2-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)butane-1,4-diol

C8H16O5 — CID 87482678

IUPAC2-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)butane-1,4-diol
SMILESOCCC(CO)(CO)OCC1CO1
InChIInChI=1S/C8H16O5/c9-2-1-8(5-10,6-11)13-4-7-3-12-7/h7,9-11H,1-6H2
InChIKeyWOTAVDBZMLGTIB-UHFFFAOYSA-N
MW192.21 g/mol
LogP-1.49
Rot. Bonds7

About 2-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)butane-1,4-diol

2-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)butane-1,4-diol (PubChem CID 87482678) has the molecular formula C8H16O5 and a molecular weight of 192.21 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)butane-1,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)butane-1,4-diol
PubChem CID87482678
Molecular FormulaC8H16O5
Molecular Weight192.21 g/mol
Exact Mass192.10
IUPAC Name2-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)butane-1,4-diol
SMILESOCCC(CO)(CO)OCC1CO1
InChIInChI=1S/C8H16O5/c9-2-1-8(5-10,6-11)13-4-7-3-12-7/h7,9-11H,1-6H2
InChIKeyWOTAVDBZMLGTIB-UHFFFAOYSA-N
XLogP-1.49
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2,4-dimethyl-4-(oxiran-2-ylmethoxy)pentan-2-yl]oxymethyl]oxirane
CID 89152762
cyclopentane;ethane-1,2-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 88518341
ethane-1,2-diol;ethene;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 173313374
hexane-1,6-diol;bis(2-(oxiran-2-ylmethoxymethyl)oxirane)
CID 174983499
2-(oxiran-2-ylmethoxymethyl)oxirane;propan-1-ol
CID 22222974
methoxy-[3,3,3-tris(oxiran-2-ylmethoxy)propyl]silane
CID 123621626
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 57370814
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 154070356
2-(2-hydroxyethylperoxy)ethanol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174579624
ethanol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 87071861
2-(2-hydroxyethylsulfanyl)ethanol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 87212352
ethane-1,2-diol;2-(oxiran-2-ylmethoxymethyl)oxirane;tetrakis(prop-1-ene)
CID 173030236

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)butane-1,4-diol?
The IUPAC name of 2-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)butane-1,4-diol (CID 87482678) is 2-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)butane-1,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)butane-1,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)butane-1,4-diol is OCCC(CO)(CO)OCC1CO1.
What is the InChIKey of 2-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)butane-1,4-diol?
The InChIKey is WOTAVDBZMLGTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5/c9-2-1-8(5-10,6-11)13-4-7-3-12-7/h7,9-11H,1-6H2.
What are the key properties of 2-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)butane-1,4-diol?
2-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)butane-1,4-diol has a molecular weight of 192.21 g/mol, XLogP of -1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)butane-1,4-diol is sourced from PubChem (CID 87482678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).