(2S,3R)-3-butyl-2-ethynyl-2-propyloxirane

C11H18O — CID 134993102

IUPAC(2S,3R)-3-butyl-2-ethynyl-2-propyloxirane
SMILESC#C[C@]1(CCC)O[C@@H]1CCCC
InChIInChI=1S/C11H18O/c1-4-7-8-10-11(6-3,12-10)9-5-2/h3,10H,4-5,7-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyNZJGDVIZOQCXGE-GHMZBOCLSA-N
MW166.26 g/mol
LogP2.75
Rot. Bonds5

About (2S,3R)-3-butyl-2-ethynyl-2-propyloxirane

(2S,3R)-3-butyl-2-ethynyl-2-propyloxirane (PubChem CID 134993102) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (2S,3R)-3-butyl-2-ethynyl-2-propyloxirane.

Molecular Properties

Compound Name(2S,3R)-3-butyl-2-ethynyl-2-propyloxirane
PubChem CID134993102
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(2S,3R)-3-butyl-2-ethynyl-2-propyloxirane
SMILESC#C[C@]1(CCC)O[C@@H]1CCCC
InChIInChI=1S/C11H18O/c1-4-7-8-10-11(6-3,12-10)9-5-2/h3,10H,4-5,7-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyNZJGDVIZOQCXGE-GHMZBOCLSA-N
XLogP2.75
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.75
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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Related Compounds

2-(1-Heptynyl)-1-oxaspiro(2.5)octane
CID 327313
(3R)-3-decyl-2,2-dimethyloxirane
CID 54190941
Diethyl-n-hexane ether
CID 129719849
2-Hex-5-ynyl-2-methyloxirane
CID 11094696
2-Ethynyl-1-oxaspiro[2.5]octane
CID 11105417
(+/-)-2-Methyl-2,3-epoxynonane
CID 11309647
(2R,3R)-3-butyl-2-methyl-2-pentyloxirane
CID 12536839
2,2-Dimethyl-3-undecyloxirane
CID 71373677
2,2-Dimethyl-3-(3-methylundec-4-ynyl)oxirane
CID 102174840
(1R,7R)-1-hex-1-ynyl-8-oxabicyclo[5.1.0]octane
CID 134897953
2,2-Dibutyl-3-ethynyloxirane
CID 134927849
2,2-Dihexyl-3-methyloxirane
CID 134929031

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-butyl-2-ethynyl-2-propyloxirane?
The IUPAC name of (2S,3R)-3-butyl-2-ethynyl-2-propyloxirane (CID 134993102) is (2S,3R)-3-butyl-2-ethynyl-2-propyloxirane.
What is the SMILES notation for (2S,3R)-3-butyl-2-ethynyl-2-propyloxirane?
The canonical SMILES for (2S,3R)-3-butyl-2-ethynyl-2-propyloxirane is C#C[C@]1(CCC)O[C@@H]1CCCC.
What is the InChIKey of (2S,3R)-3-butyl-2-ethynyl-2-propyloxirane?
The InChIKey is NZJGDVIZOQCXGE-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H18O/c1-4-7-8-10-11(6-3,12-10)9-5-2/h3,10H,4-5,7-9H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of (2S,3R)-3-butyl-2-ethynyl-2-propyloxirane?
(2S,3R)-3-butyl-2-ethynyl-2-propyloxirane has a molecular weight of 166.26 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-butyl-2-ethynyl-2-propyloxirane is sourced from PubChem (CID 134993102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).