2-methylpropanoic acid;oxiran-2-ylmethyl 2-methylpropanoate

C11H20O5 — CID 161434181

IUPAC2-methylpropanoic acid;oxiran-2-ylmethyl 2-methylpropanoate
SMILESCC(C)C(=O)O.CC(C)C(=O)OCC1CO1
InChIInChI=1S/C7H12O3.C4H8O2/c1-5(2)7(8)10-4-6-3-9-6;1-3(2)4(5)6/h5-6H,3-4H2,1-2H3;3H,1-2H3,(H,5,6)
InChIKeyVYKOIGFQWQMZSH-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.31
Rot. Bonds4

About 2-methylpropanoic acid;oxiran-2-ylmethyl 2-methylpropanoate

2-methylpropanoic acid;oxiran-2-ylmethyl 2-methylpropanoate (PubChem CID 161434181) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-methylpropanoic acid;oxiran-2-ylmethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-methylpropanoic acid;oxiran-2-ylmethyl 2-methylpropanoate
PubChem CID161434181
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name2-methylpropanoic acid;oxiran-2-ylmethyl 2-methylpropanoate
SMILESCC(C)C(=O)O.CC(C)C(=O)OCC1CO1
InChIInChI=1S/C7H12O3.C4H8O2/c1-5(2)7(8)10-4-6-3-9-6;1-3(2)4(5)6/h5-6H,3-4H2,1-2H3;3H,1-2H3,(H,5,6)
InChIKeyVYKOIGFQWQMZSH-UHFFFAOYSA-N
XLogP1.31
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(oxiran-2-ylmethoxy)-2-oxoethyl] 2-methylpropanoate
CID 134285618
bis(oxiran-2-ylmethyl) 2-ethylpropanedioate
CID 141095093
bis(oxiran-2-ylmethyl) carbonate
CID 13170402
oxiran-2-ylmethyl N-propan-2-ylcarbamate
CID 19812627
oxiran-2-ylmethyl 2-ethyl-4-methylhexanoate
CID 59408322
(2S,4R)-2-(2-methylpropanoyloxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 177185446
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
oxiran-2-ylmethyl (E)-2,4-dimethylpent-2-enoate
CID 166173884
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-4-methylpentanedioate
CID 22900964
oxiran-2-ylmethyl 2-octyldodecanoate
CID 54142848
bis(oxiran-2-ylmethyl) carbonate;carbonyl dichloride
CID 155286842
[(2R)-oxiran-2-yl]methyl (2R)-oxirane-2-carboxylate
CID 129390270

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanoic acid;oxiran-2-ylmethyl 2-methylpropanoate?
The IUPAC name of 2-methylpropanoic acid;oxiran-2-ylmethyl 2-methylpropanoate (CID 161434181) is 2-methylpropanoic acid;oxiran-2-ylmethyl 2-methylpropanoate.
What is the SMILES notation for 2-methylpropanoic acid;oxiran-2-ylmethyl 2-methylpropanoate?
The canonical SMILES for 2-methylpropanoic acid;oxiran-2-ylmethyl 2-methylpropanoate is CC(C)C(=O)O.CC(C)C(=O)OCC1CO1.
What is the InChIKey of 2-methylpropanoic acid;oxiran-2-ylmethyl 2-methylpropanoate?
The InChIKey is VYKOIGFQWQMZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3.C4H8O2/c1-5(2)7(8)10-4-6-3-9-6;1-3(2)4(5)6/h5-6H,3-4H2,1-2H3;3H,1-2H3,(H,5,6).
What are the key properties of 2-methylpropanoic acid;oxiran-2-ylmethyl 2-methylpropanoate?
2-methylpropanoic acid;oxiran-2-ylmethyl 2-methylpropanoate has a molecular weight of 232.28 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanoic acid;oxiran-2-ylmethyl 2-methylpropanoate is sourced from PubChem (CID 161434181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).