2-(3,3-dimethyloxiran-2-yl)ethanol

C6H12O2 — CID 13327302

IUPAC2-(3,3-dimethyloxiran-2-yl)ethanol
SMILESCC1(C)OC1CCO
InChIInChI=1S/C6H12O2/c1-6(2)5(8-6)3-4-7/h5,7H,3-4H2,1-2H3
InChIKeyZPGGKNZDYTVOTP-UHFFFAOYSA-N
MW116.16 g/mol
LogP0.55
Rot. Bonds2

About 2-(3,3-dimethyloxiran-2-yl)ethanol

2-(3,3-dimethyloxiran-2-yl)ethanol (PubChem CID 13327302) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 2-(3,3-dimethyloxiran-2-yl)ethanol.

Molecular Properties

Compound Name2-(3,3-dimethyloxiran-2-yl)ethanol
PubChem CID13327302
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name2-(3,3-dimethyloxiran-2-yl)ethanol
SMILESCC1(C)OC1CCO
InChIInChI=1S/C6H12O2/c1-6(2)5(8-6)3-4-7/h5,7H,3-4H2,1-2H3
InChIKeyZPGGKNZDYTVOTP-UHFFFAOYSA-N
XLogP0.55
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3,3-dimethyloxiran-2-yl)ethanol?
The IUPAC name of 2-(3,3-dimethyloxiran-2-yl)ethanol (CID 13327302) is 2-(3,3-dimethyloxiran-2-yl)ethanol.
What is the SMILES notation for 2-(3,3-dimethyloxiran-2-yl)ethanol?
The canonical SMILES for 2-(3,3-dimethyloxiran-2-yl)ethanol is CC1(C)OC1CCO.
What is the InChIKey of 2-(3,3-dimethyloxiran-2-yl)ethanol?
The InChIKey is ZPGGKNZDYTVOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-6(2)5(8-6)3-4-7/h5,7H,3-4H2,1-2H3.
What are the key properties of 2-(3,3-dimethyloxiran-2-yl)ethanol?
2-(3,3-dimethyloxiran-2-yl)ethanol has a molecular weight of 116.16 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyloxiran-2-yl)ethanol is sourced from PubChem (CID 13327302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).