(2R,3S)-2-ethynyl-3-propan-2-yloxirane

C7H10O — CID 134879284

IUPAC(2R,3S)-2-ethynyl-3-propan-2-yloxirane
SMILESC#C[C@H]1O[C@H]1C(C)C
InChIInChI=1S/C7H10O/c1-4-6-7(8-6)5(2)3/h1,5-7H,2-3H3/t6-,7+/m1/s1
InChIKeySDWNXSYJHCTDSZ-RQJHMYQMSA-N
MW110.16 g/mol
LogP1.04
Rot. Bonds1

About (2R,3S)-2-ethynyl-3-propan-2-yloxirane

(2R,3S)-2-ethynyl-3-propan-2-yloxirane (PubChem CID 134879284) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is (2R,3S)-2-ethynyl-3-propan-2-yloxirane.

Molecular Properties

Compound Name(2R,3S)-2-ethynyl-3-propan-2-yloxirane
PubChem CID134879284
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Name(2R,3S)-2-ethynyl-3-propan-2-yloxirane
SMILESC#C[C@H]1O[C@H]1C(C)C
InChIInChI=1S/C7H10O/c1-4-6-7(8-6)5(2)3/h1,5-7H,2-3H3/t6-,7+/m1/s1
InChIKeySDWNXSYJHCTDSZ-RQJHMYQMSA-N
XLogP1.04
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-ethynyl-3-propan-2-yloxirane?
The IUPAC name of (2R,3S)-2-ethynyl-3-propan-2-yloxirane (CID 134879284) is (2R,3S)-2-ethynyl-3-propan-2-yloxirane.
What is the SMILES notation for (2R,3S)-2-ethynyl-3-propan-2-yloxirane?
The canonical SMILES for (2R,3S)-2-ethynyl-3-propan-2-yloxirane is C#C[C@H]1O[C@H]1C(C)C.
What is the InChIKey of (2R,3S)-2-ethynyl-3-propan-2-yloxirane?
The InChIKey is SDWNXSYJHCTDSZ-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H10O/c1-4-6-7(8-6)5(2)3/h1,5-7H,2-3H3/t6-,7+/m1/s1.
What are the key properties of (2R,3S)-2-ethynyl-3-propan-2-yloxirane?
(2R,3S)-2-ethynyl-3-propan-2-yloxirane has a molecular weight of 110.16 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-ethynyl-3-propan-2-yloxirane is sourced from PubChem (CID 134879284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).