methyl 3-(3-methyloxiran-2-yl)butanoate

C8H14O3 — CID 175497591

IUPACmethyl 3-(3-methyloxiran-2-yl)butanoate
SMILESCOC(=O)CC(C)C1OC1C
InChIInChI=1S/C8H14O3/c1-5(4-7(9)10-3)8-6(2)11-8/h5-6,8H,4H2,1-3H3
InChIKeyFKUDNIFQXBPGNE-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.97
Rot. Bonds3

About methyl 3-(3-methyloxiran-2-yl)butanoate

methyl 3-(3-methyloxiran-2-yl)butanoate (PubChem CID 175497591) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl 3-(3-methyloxiran-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-(3-methyloxiran-2-yl)butanoate
PubChem CID175497591
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namemethyl 3-(3-methyloxiran-2-yl)butanoate
SMILESCOC(=O)CC(C)C1OC1C
InChIInChI=1S/C8H14O3/c1-5(4-7(9)10-3)8-6(2)11-8/h5-6,8H,4H2,1-3H3
InChIKeyFKUDNIFQXBPGNE-UHFFFAOYSA-N
XLogP0.97
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.97
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

methyl 3,4-dimethylpentanoate
CID 554058
methyl 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butanoate
CID 104959277
methyl (3S)-3-[(2R,3S)-2-methoxyoxolan-3-yl]butanoate
CID 101018358
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
methyl 3-(hydroxyamino)butanoate
CID 103282672
methyl (3R)-3-(phosphanylamino)butanoate
CID 59118777
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
methyl 3-(aminomethyl)-4-methylpentanoate
CID 66096191
bis(methyl 3-cyclopentylbutanoate);bis(methyl 3-cyclopentyl-3-hydroxypropanoate)
CID 162293846
methyl 3-(thiolan-3-yl)butanoate
CID 176838272

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methyloxiran-2-yl)butanoate?
The IUPAC name of methyl 3-(3-methyloxiran-2-yl)butanoate (CID 175497591) is methyl 3-(3-methyloxiran-2-yl)butanoate.
What is the SMILES notation for methyl 3-(3-methyloxiran-2-yl)butanoate?
The canonical SMILES for methyl 3-(3-methyloxiran-2-yl)butanoate is COC(=O)CC(C)C1OC1C.
What is the InChIKey of methyl 3-(3-methyloxiran-2-yl)butanoate?
The InChIKey is FKUDNIFQXBPGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-5(4-7(9)10-3)8-6(2)11-8/h5-6,8H,4H2,1-3H3.
What are the key properties of methyl 3-(3-methyloxiran-2-yl)butanoate?
methyl 3-(3-methyloxiran-2-yl)butanoate has a molecular weight of 158.20 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methyloxiran-2-yl)butanoate is sourced from PubChem (CID 175497591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).