(2R,3S)-2-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]oxirane

C12H22O — CID 59907668

IUPAC(2R,3S)-2-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]oxirane
SMILESCC(C)(C)/C=C/[C@@H]1O[C@@H]1C(C)(C)C
InChIInChI=1S/C12H22O/c1-11(2,3)8-7-9-10(13-9)12(4,5)6/h7-10H,1-6H3/b8-7+/t9-,10-/m0/s1
InChIKeyVWTSTEZJAYCAJG-GOPXOUGQSA-N
MW182.31 g/mol
LogP3.40
Rot. Bonds1

About (2R,3S)-2-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]oxirane

(2R,3S)-2-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]oxirane (PubChem CID 59907668) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is (2R,3S)-2-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]oxirane.

Molecular Properties

Compound Name(2R,3S)-2-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]oxirane
PubChem CID59907668
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name(2R,3S)-2-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]oxirane
SMILESCC(C)(C)/C=C/[C@@H]1O[C@@H]1C(C)(C)C
InChIInChI=1S/C12H22O/c1-11(2,3)8-7-9-10(13-9)12(4,5)6/h7-10H,1-6H3/b8-7+/t9-,10-/m0/s1
InChIKeyVWTSTEZJAYCAJG-GOPXOUGQSA-N
XLogP3.40
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]oxirane?
The IUPAC name of (2R,3S)-2-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]oxirane (CID 59907668) is (2R,3S)-2-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]oxirane.
What is the SMILES notation for (2R,3S)-2-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]oxirane?
The canonical SMILES for (2R,3S)-2-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]oxirane is CC(C)(C)/C=C/[C@@H]1O[C@@H]1C(C)(C)C.
What is the InChIKey of (2R,3S)-2-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]oxirane?
The InChIKey is VWTSTEZJAYCAJG-GOPXOUGQSA-N. The full InChI is InChI=1S/C12H22O/c1-11(2,3)8-7-9-10(13-9)12(4,5)6/h7-10H,1-6H3/b8-7+/t9-,10-/m0/s1.
What are the key properties of (2R,3S)-2-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]oxirane?
(2R,3S)-2-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]oxirane has a molecular weight of 182.31 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]oxirane is sourced from PubChem (CID 59907668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).