2-[2-(3,3-dimethyloxiran-2-yl)ethyl]butane-1,4-diol

C10H20O3 — CID 135084125

IUPAC2-[2-(3,3-dimethyloxiran-2-yl)ethyl]butane-1,4-diol
SMILESCC1(C)OC1CCC(CO)CCO
InChIInChI=1S/C10H20O3/c1-10(2)9(13-10)4-3-8(7-12)5-6-11/h8-9,11-12H,3-7H2,1-2H3
InChIKeyDJIAPDQIVKFQGM-UHFFFAOYSA-N
MW188.27 g/mol
LogP0.93
Rot. Bonds6

About 2-[2-(3,3-dimethyloxiran-2-yl)ethyl]butane-1,4-diol

2-[2-(3,3-dimethyloxiran-2-yl)ethyl]butane-1,4-diol (PubChem CID 135084125) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-[2-(3,3-dimethyloxiran-2-yl)ethyl]butane-1,4-diol.

Molecular Properties

Compound Name2-[2-(3,3-dimethyloxiran-2-yl)ethyl]butane-1,4-diol
PubChem CID135084125
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name2-[2-(3,3-dimethyloxiran-2-yl)ethyl]butane-1,4-diol
SMILESCC1(C)OC1CCC(CO)CCO
InChIInChI=1S/C10H20O3/c1-10(2)9(13-10)4-3-8(7-12)5-6-11/h8-9,11-12H,3-7H2,1-2H3
InChIKeyDJIAPDQIVKFQGM-UHFFFAOYSA-N
XLogP0.93
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,7-Dimethyl-7-methoxyoctan-2-ol
CID 162053
2-Oxiranepentanol, gamma,3,3-trimethyl-
CID 98467
2-(5-Methyl-5-(oxiran-2-yl)-tetrahydrofuran-2-yl)propan-1-ol
CID 91264076
(2S)-2-[(2R,5S)-5-methyl-5-[(2R)-oxiran-2-yl]oxolan-2-yl]propan-1-ol
CID 163195082
Oxiranemethanol, 3-[2-(3,3-dimethyloxiranyl)ethyl]-3-methyl-
CID 10965234
(4R,5S)-3-((2R,3S,4S)-2-ethyl-5-((2R,3R)-2-ethyl-3-(2-((2R,3R)-2-ethyl-3-methyloxiran-2-yl)ethyl)oxiran-2-yl)-3-hydroxy-4-methylpentanoyl)-4-methyl-5-phenyloxazolidin-2-one
CID 172640700
4-(3,3-Dimethyloxiran-2-yl)butan-2-ol
CID 14938156
2-Methyl-6-(oxiran-2-yl)heptan-2-ol
CID 21492164
2-[3-Hydroxy-2-methyl-6-(3-methylpentan-3-yloxy)cycloheptyl]ethyl hypofluorite
CID 129103561
2-Ethyl-6-(oxiran-2-yl)hexane-1,3-diol
CID 88519550
3-Ethyl-5-(3-methyloxiran-2-yl)pentan-1-ol
CID 89220696
3-Methyl-4-(4-methyloxolan-2-yl)butan-1-ol
CID 140190941

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-dimethyloxiran-2-yl)ethyl]butane-1,4-diol?
The IUPAC name of 2-[2-(3,3-dimethyloxiran-2-yl)ethyl]butane-1,4-diol (CID 135084125) is 2-[2-(3,3-dimethyloxiran-2-yl)ethyl]butane-1,4-diol.
What is the SMILES notation for 2-[2-(3,3-dimethyloxiran-2-yl)ethyl]butane-1,4-diol?
The canonical SMILES for 2-[2-(3,3-dimethyloxiran-2-yl)ethyl]butane-1,4-diol is CC1(C)OC1CCC(CO)CCO.
What is the InChIKey of 2-[2-(3,3-dimethyloxiran-2-yl)ethyl]butane-1,4-diol?
The InChIKey is DJIAPDQIVKFQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-10(2)9(13-10)4-3-8(7-12)5-6-11/h8-9,11-12H,3-7H2,1-2H3.
What are the key properties of 2-[2-(3,3-dimethyloxiran-2-yl)ethyl]butane-1,4-diol?
2-[2-(3,3-dimethyloxiran-2-yl)ethyl]butane-1,4-diol has a molecular weight of 188.27 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-dimethyloxiran-2-yl)ethyl]butane-1,4-diol is sourced from PubChem (CID 135084125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).