3-methyl-1,4-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-ol

C12H20O4 — CID 175072964

IUPAC3-methyl-1,4-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-ol
SMILESCC(CC1CO1)C(O)(CC1CO1)CC1CO1
InChIInChI=1S/C12H20O4/c1-8(2-9-5-14-9)12(13,3-10-6-15-10)4-11-7-16-11/h8-11,13H,2-7H2,1H3
InChIKeyWEARCGTXJZPBLG-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.72
Rot. Bonds7

About 3-methyl-1,4-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-ol

3-methyl-1,4-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-ol (PubChem CID 175072964) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-methyl-1,4-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-ol.

Molecular Properties

Compound Name3-methyl-1,4-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-ol
PubChem CID175072964
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name3-methyl-1,4-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-ol
SMILESCC(CC1CO1)C(O)(CC1CO1)CC1CO1
InChIInChI=1S/C12H20O4/c1-8(2-9-5-14-9)12(13,3-10-6-15-10)4-11-7-16-11/h8-11,13H,2-7H2,1H3
InChIKeyWEARCGTXJZPBLG-UHFFFAOYSA-N
XLogP0.72
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,3,3-trimethyl-1-[(2R)-oxiran-2-yl]butan-2-ol
CID 125461857
2-(2-chloropropyl)oxirane
CID 22340851
4-methyl-1-(oxiran-2-yl)pentan-2-ol
CID 102308160
2-(hydroxymethyl)-3-methyl-2-(oxiran-2-ylmethyl)butane-1,4-diol;oxirane
CID 88715352
2-(oxiran-2-yl)ethane-1,1-diol
CID 156784168
(2R)-2-(2,2-dimethylpropyl)oxirane
CID 15053925
[5-(2-methylpropyl)-1,4-dioxan-2-yl]methanol
CID 153300794
2-(2-methylbutyl)oxirane
CID 534610
2-[4-(oxiran-2-yl)-2,3-bis(oxiran-2-ylmethyl)butyl]oxirane
CID 175008248
1-(dioxiran-3-yl)-2-methyl-3-(oxiran-2-yl)propan-2-ol
CID 87133651
2-methyl-3-(oxiran-2-yl)propanal
CID 91185266
2-(2,4-dimethylpentyl)oxirane
CID 14618591

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,4-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-ol?
The IUPAC name of 3-methyl-1,4-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-ol (CID 175072964) is 3-methyl-1,4-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-ol.
What is the SMILES notation for 3-methyl-1,4-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-ol?
The canonical SMILES for 3-methyl-1,4-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-ol is CC(CC1CO1)C(O)(CC1CO1)CC1CO1.
What is the InChIKey of 3-methyl-1,4-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-ol?
The InChIKey is WEARCGTXJZPBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-8(2-9-5-14-9)12(13,3-10-6-15-10)4-11-7-16-11/h8-11,13H,2-7H2,1H3.
What are the key properties of 3-methyl-1,4-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-ol?
3-methyl-1,4-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-ol has a molecular weight of 228.29 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-ol is sourced from PubChem (CID 175072964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).