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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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).