[(2S)-oxiran-2-yl]methyl butanoate

C7H12O3 — CID 6999819

IUPAC[(2S)-oxiran-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@@H]1CO1
InChIInChI=1S/C7H12O3/c1-2-3-7(8)10-5-6-4-9-6/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyYLNSNVGRSIOCEU-LURJTMIESA-N
MW144.17 g/mol
LogP0.73
Rot. Bonds4

About [(2S)-oxiran-2-yl]methyl butanoate

[(2S)-oxiran-2-yl]methyl butanoate (PubChem CID 6999819) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is [(2S)-oxiran-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2S)-oxiran-2-yl]methyl butanoate
PubChem CID6999819
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name[(2S)-oxiran-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@@H]1CO1
InChIInChI=1S/C7H12O3/c1-2-3-7(8)10-5-6-4-9-6/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyYLNSNVGRSIOCEU-LURJTMIESA-N
XLogP0.73
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tributyrin
CID 6050
Ethyl 2,3-epoxybutyrate
CID 29774
Glycidyl acetate
CID 110839
(2R)-Oxiran-2-ylmethyl butanoate
CID 2724536
Glycidol pivalate
CID 10397077
Glycidyl butyrate
CID 137606
ethyl (2S,3S)-3-methyloxirane-2-carboxylate
CID 6999065
2,3-Epoxypropyl propionate
CID 3015895
Oxiranylmethyl acetoacetate
CID 11389531
Glycidyl acetate, (S)-
CID 24820386
Ethyl trans-3-methyl-2-oxiranecarboxylate
CID 11194349
Methyl (2S,3R)-3-methyloxirane-2-carboxylate
CID 12779545

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxiran-2-yl]methyl butanoate?
The IUPAC name of [(2S)-oxiran-2-yl]methyl butanoate (CID 6999819) is [(2S)-oxiran-2-yl]methyl butanoate.
What is the SMILES notation for [(2S)-oxiran-2-yl]methyl butanoate?
The canonical SMILES for [(2S)-oxiran-2-yl]methyl butanoate is CCCC(=O)OC[C@@H]1CO1.
What is the InChIKey of [(2S)-oxiran-2-yl]methyl butanoate?
The InChIKey is YLNSNVGRSIOCEU-LURJTMIESA-N. The full InChI is InChI=1S/C7H12O3/c1-2-3-7(8)10-5-6-4-9-6/h6H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of [(2S)-oxiran-2-yl]methyl butanoate?
[(2S)-oxiran-2-yl]methyl butanoate has a molecular weight of 144.17 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxiran-2-yl]methyl butanoate is sourced from PubChem (CID 6999819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).