bis((2S)-1-chlorobutan-2-olate);(2S)-2-ethyloxirane;bis((2R)-2-ethyloxirane)

C20H40Cl2O5-2 — CID 157475676

IUPACbis((2S)-1-chlorobutan-2-olate);(2S)-2-ethyloxirane;bis((2R)-2-ethyloxirane)
SMILESCC[C@@H]1CO1.CC[C@@H]1CO1.CC[C@H]([O-])CCl.CC[C@H]([O-])CCl.CC[C@H]1CO1
InChIInChI=1S/2C4H8ClO.3C4H8O/c2*1-2-4(6)3-5;3*1-2-4-3-5-4/h2*4H,2-3H2,1H3;3*4H,2-3H2,1H3/q2*-1;;;/t5*4-/m00110/s1
InChIKeyBVOHUQBKRAWSHO-GHVCKRBBSA-N
MW431.44 g/mol
LogP3.11
Rot. Bonds7

About bis((2S)-1-chlorobutan-2-olate);(2S)-2-ethyloxirane;bis((2R)-2-ethyloxirane)

bis((2S)-1-chlorobutan-2-olate);(2S)-2-ethyloxirane;bis((2R)-2-ethyloxirane) (PubChem CID 157475676) has the molecular formula C20H40Cl2O5-2 and a molecular weight of 431.44 g/mol. Its IUPAC name is bis((2S)-1-chlorobutan-2-olate);(2S)-2-ethyloxirane;bis((2R)-2-ethyloxirane).

Molecular Properties

Compound Namebis((2S)-1-chlorobutan-2-olate);(2S)-2-ethyloxirane;bis((2R)-2-ethyloxirane)
PubChem CID157475676
Molecular FormulaC20H40Cl2O5-2
Molecular Weight431.44 g/mol
Exact Mass430.23
IUPAC Namebis((2S)-1-chlorobutan-2-olate);(2S)-2-ethyloxirane;bis((2R)-2-ethyloxirane)
SMILESCC[C@@H]1CO1.CC[C@@H]1CO1.CC[C@H]([O-])CCl.CC[C@H]([O-])CCl.CC[C@H]1CO1
InChIInChI=1S/2C4H8ClO.3C4H8O/c2*1-2-4(6)3-5;3*1-2-4-3-5-4/h2*4H,2-3H2,1H3;3*4H,2-3H2,1H3/q2*-1;;;/t5*4-/m00110/s1
InChIKeyBVOHUQBKRAWSHO-GHVCKRBBSA-N
XLogP3.11
TPSA83.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(2-ethyloxirane);methane
CID 162010408
dimethylsilane;2-ethyloxirane
CID 175208147
ethane-1,2-diol;2-ethyloxirane
CID 23290341
ethane;2-ethyloxirane;hexane
CID 91113410
butane;2-(chloromethyl)oxirane
CID 174952392
2-(1-chlorobutan-2-yloxymethyl)oxirane
CID 58763744
2-ethyl-5-iodo-1,4-dioxane
CID 89143595
2-(chloro(113C)methyl)(2,3-13C2)oxirane
CID 76973011
(2S,4S)-4-(chloromethyl)-2-ethyl-1,3-dioxolane
CID 55301636
2-ethyloxirane;2-hydroxy-1-phosphanylethanethione
CID 158779602
2-(2-methylbutyl)oxirane
CID 534610
4-ethyl-1,3-dioxolane;methane
CID 158064342

Frequently Asked Questions

What is the IUPAC name of bis((2S)-1-chlorobutan-2-olate);(2S)-2-ethyloxirane;bis((2R)-2-ethyloxirane)?
The IUPAC name of bis((2S)-1-chlorobutan-2-olate);(2S)-2-ethyloxirane;bis((2R)-2-ethyloxirane) (CID 157475676) is bis((2S)-1-chlorobutan-2-olate);(2S)-2-ethyloxirane;bis((2R)-2-ethyloxirane).
What is the SMILES notation for bis((2S)-1-chlorobutan-2-olate);(2S)-2-ethyloxirane;bis((2R)-2-ethyloxirane)?
The canonical SMILES for bis((2S)-1-chlorobutan-2-olate);(2S)-2-ethyloxirane;bis((2R)-2-ethyloxirane) is CC[C@@H]1CO1.CC[C@@H]1CO1.CC[C@H]([O-])CCl.CC[C@H]([O-])CCl.CC[C@H]1CO1.
What is the InChIKey of bis((2S)-1-chlorobutan-2-olate);(2S)-2-ethyloxirane;bis((2R)-2-ethyloxirane)?
The InChIKey is BVOHUQBKRAWSHO-GHVCKRBBSA-N. The full InChI is InChI=1S/2C4H8ClO.3C4H8O/c2*1-2-4(6)3-5;3*1-2-4-3-5-4/h2*4H,2-3H2,1H3;3*4H,2-3H2,1H3/q2*-1;;;/t5*4-/m00110/s1.
What are the key properties of bis((2S)-1-chlorobutan-2-olate);(2S)-2-ethyloxirane;bis((2R)-2-ethyloxirane)?
bis((2S)-1-chlorobutan-2-olate);(2S)-2-ethyloxirane;bis((2R)-2-ethyloxirane) has a molecular weight of 431.44 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-1-chlorobutan-2-olate);(2S)-2-ethyloxirane;bis((2R)-2-ethyloxirane) is sourced from PubChem (CID 157475676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).