(3-tert-butyloxiran-2-yl)methanol

C7H14O2 — CID 13446403

IUPAC(3-tert-butyloxiran-2-yl)methanol
SMILESCC(C)(C)C1OC1CO
InChIInChI=1S/C7H14O2/c1-7(2,3)6-5(4-8)9-6/h5-6,8H,4H2,1-3H3
InChIKeyAHEQFVNIXIPVFB-UHFFFAOYSA-N
MW130.19 g/mol
LogP0.79
Rot. Bonds1

About (3-tert-butyloxiran-2-yl)methanol

(3-tert-butyloxiran-2-yl)methanol (PubChem CID 13446403) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is (3-tert-butyloxiran-2-yl)methanol.

Molecular Properties

Compound Name(3-tert-butyloxiran-2-yl)methanol
PubChem CID13446403
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name(3-tert-butyloxiran-2-yl)methanol
SMILESCC(C)(C)C1OC1CO
InChIInChI=1S/C7H14O2/c1-7(2,3)6-5(4-8)9-6/h5-6,8H,4H2,1-3H3
InChIKeyAHEQFVNIXIPVFB-UHFFFAOYSA-N
XLogP0.79
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 50.79
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 (3-tert-butyloxiran-2-yl)methanol?
The IUPAC name of (3-tert-butyloxiran-2-yl)methanol (CID 13446403) is (3-tert-butyloxiran-2-yl)methanol.
What is the SMILES notation for (3-tert-butyloxiran-2-yl)methanol?
The canonical SMILES for (3-tert-butyloxiran-2-yl)methanol is CC(C)(C)C1OC1CO.
What is the InChIKey of (3-tert-butyloxiran-2-yl)methanol?
The InChIKey is AHEQFVNIXIPVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-7(2,3)6-5(4-8)9-6/h5-6,8H,4H2,1-3H3.
What are the key properties of (3-tert-butyloxiran-2-yl)methanol?
(3-tert-butyloxiran-2-yl)methanol has a molecular weight of 130.19 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyloxiran-2-yl)methanol is sourced from PubChem (CID 13446403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).