2-(hydroxymethyl)-3-methyl-2-(oxiran-2-ylmethyl)butane-1,4-diol;oxirane

C11H22O5 — CID 88715352

IUPAC2-(hydroxymethyl)-3-methyl-2-(oxiran-2-ylmethyl)butane-1,4-diol;oxirane
SMILESC1CO1.CC(CO)C(CO)(CO)CC1CO1
InChIInChI=1S/C9H18O4.C2H4O/c1-7(3-10)9(5-11,6-12)2-8-4-13-8;1-2-3-1/h7-8,10-12H,2-6H2,1H3;1-2H2
InChIKeyFZODVYRTPDCYOE-UHFFFAOYSA-N
MW234.29 g/mol
LogP-0.61
Rot. Bonds6

About 2-(hydroxymethyl)-3-methyl-2-(oxiran-2-ylmethyl)butane-1,4-diol;oxirane

2-(hydroxymethyl)-3-methyl-2-(oxiran-2-ylmethyl)butane-1,4-diol;oxirane (PubChem CID 88715352) has the molecular formula C11H22O5 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-methyl-2-(oxiran-2-ylmethyl)butane-1,4-diol;oxirane.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-methyl-2-(oxiran-2-ylmethyl)butane-1,4-diol;oxirane
PubChem CID88715352
Molecular FormulaC11H22O5
Molecular Weight234.29 g/mol
Exact Mass234.15
IUPAC Name2-(hydroxymethyl)-3-methyl-2-(oxiran-2-ylmethyl)butane-1,4-diol;oxirane
SMILESC1CO1.CC(CO)C(CO)(CO)CC1CO1
InChIInChI=1S/C9H18O4.C2H4O/c1-7(3-10)9(5-11,6-12)2-8-4-13-8;1-2-3-1/h7-8,10-12H,2-6H2,1H3;1-2H2
InChIKeyFZODVYRTPDCYOE-UHFFFAOYSA-N
XLogP-0.61
TPSA85.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 5-0.61
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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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-methyl-2-(oxiran-2-ylmethyl)butane-1,4-diol;oxirane?
The IUPAC name of 2-(hydroxymethyl)-3-methyl-2-(oxiran-2-ylmethyl)butane-1,4-diol;oxirane (CID 88715352) is 2-(hydroxymethyl)-3-methyl-2-(oxiran-2-ylmethyl)butane-1,4-diol;oxirane.
What is the SMILES notation for 2-(hydroxymethyl)-3-methyl-2-(oxiran-2-ylmethyl)butane-1,4-diol;oxirane?
The canonical SMILES for 2-(hydroxymethyl)-3-methyl-2-(oxiran-2-ylmethyl)butane-1,4-diol;oxirane is C1CO1.CC(CO)C(CO)(CO)CC1CO1.
What is the InChIKey of 2-(hydroxymethyl)-3-methyl-2-(oxiran-2-ylmethyl)butane-1,4-diol;oxirane?
The InChIKey is FZODVYRTPDCYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4.C2H4O/c1-7(3-10)9(5-11,6-12)2-8-4-13-8;1-2-3-1/h7-8,10-12H,2-6H2,1H3;1-2H2.
What are the key properties of 2-(hydroxymethyl)-3-methyl-2-(oxiran-2-ylmethyl)butane-1,4-diol;oxirane?
2-(hydroxymethyl)-3-methyl-2-(oxiran-2-ylmethyl)butane-1,4-diol;oxirane has a molecular weight of 234.29 g/mol, XLogP of -0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-methyl-2-(oxiran-2-ylmethyl)butane-1,4-diol;oxirane is sourced from PubChem (CID 88715352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).