methyl 3-(2,3,3-trimethyloxiran-2-yl)propanoate

C9H16O3 — CID 11008390

IUPACmethyl 3-(2,3,3-trimethyloxiran-2-yl)propanoate
SMILESCOC(=O)CCC1(C)OC1(C)C
InChIInChI=1S/C9H16O3/c1-8(2)9(3,12-8)6-5-7(10)11-4/h5-6H2,1-4H3
InChIKeyXXUBBCABGJOZQV-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.51
Rot. Bonds3

About methyl 3-(2,3,3-trimethyloxiran-2-yl)propanoate

methyl 3-(2,3,3-trimethyloxiran-2-yl)propanoate (PubChem CID 11008390) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl 3-(2,3,3-trimethyloxiran-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,3,3-trimethyloxiran-2-yl)propanoate
PubChem CID11008390
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl 3-(2,3,3-trimethyloxiran-2-yl)propanoate
SMILESCOC(=O)CCC1(C)OC1(C)C
InChIInChI=1S/C9H16O3/c1-8(2)9(3,12-8)6-5-7(10)11-4/h5-6H2,1-4H3
InChIKeyXXUBBCABGJOZQV-UHFFFAOYSA-N
XLogP1.51
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.51
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-(2,2,5-trimethyl-1,3-dioxan-5-yl)propanoate
CID 175254872
methyl 3-(3-but-3-ynyldiaziridin-3-yl)propanoate
CID 174196419
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl pentanedioate;hydrochloride
CID 175168861
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
methyl 3-[1-(sulfanylmethyl)cyclopropyl]propanoate
CID 87946009
methyl 3-methyliodanuidylpropanoate
CID 156903426
methyl 3-(1-bromo-3,3-dimethyl-2-oxocyclohexyl)propanoate
CID 71398473
methyl 3-[(4R,5R)-2-methyl-4,5-diphenyl-1,3-dioxolan-2-yl]propanoate
CID 10711237

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3,3-trimethyloxiran-2-yl)propanoate?
The IUPAC name of methyl 3-(2,3,3-trimethyloxiran-2-yl)propanoate (CID 11008390) is methyl 3-(2,3,3-trimethyloxiran-2-yl)propanoate.
What is the SMILES notation for methyl 3-(2,3,3-trimethyloxiran-2-yl)propanoate?
The canonical SMILES for methyl 3-(2,3,3-trimethyloxiran-2-yl)propanoate is COC(=O)CCC1(C)OC1(C)C.
What is the InChIKey of methyl 3-(2,3,3-trimethyloxiran-2-yl)propanoate?
The InChIKey is XXUBBCABGJOZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-8(2)9(3,12-8)6-5-7(10)11-4/h5-6H2,1-4H3.
What are the key properties of methyl 3-(2,3,3-trimethyloxiran-2-yl)propanoate?
methyl 3-(2,3,3-trimethyloxiran-2-yl)propanoate has a molecular weight of 172.22 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3,3-trimethyloxiran-2-yl)propanoate is sourced from PubChem (CID 11008390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).