bis(oxiran-2-ylmethyl) 2-ethylpropanedioate

C11H16O6 — CID 141095093

IUPACbis(oxiran-2-ylmethyl) 2-ethylpropanedioate
SMILESCCC(C(=O)OCC1CO1)C(=O)OCC1CO1
InChIInChI=1S/C11H16O6/c1-2-9(10(12)16-5-7-3-14-7)11(13)17-6-8-4-15-8/h7-9H,2-6H2,1H3
InChIKeyHKSJGPQCFPIXIU-UHFFFAOYSA-N
MW244.24 g/mol
LogP-0.10
Rot. Bonds7

About bis(oxiran-2-ylmethyl) 2-ethylpropanedioate

bis(oxiran-2-ylmethyl) 2-ethylpropanedioate (PubChem CID 141095093) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is bis(oxiran-2-ylmethyl) 2-ethylpropanedioate.

Molecular Properties

Compound Namebis(oxiran-2-ylmethyl) 2-ethylpropanedioate
PubChem CID141095093
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namebis(oxiran-2-ylmethyl) 2-ethylpropanedioate
SMILESCCC(C(=O)OCC1CO1)C(=O)OCC1CO1
InChIInChI=1S/C11H16O6/c1-2-9(10(12)16-5-7-3-14-7)11(13)17-6-8-4-15-8/h7-9H,2-6H2,1H3
InChIKeyHKSJGPQCFPIXIU-UHFFFAOYSA-N
XLogP-0.10
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

oxiran-2-ylmethyl 2-ethyl-4-methylhexanoate
CID 59408322
2-methylpropanoic acid;oxiran-2-ylmethyl 2-methylpropanoate
CID 161434181
bis(oxiran-2-ylmethyl) carbonate
CID 13170402
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-4-methylpentanedioate
CID 22900964
oxiran-2-ylmethyl 2-octyldodecanoate
CID 54142848
oxiran-2-ylmethyl (E)-pent-2-enoate
CID 19807411
(E)-2-(oxiran-2-ylmethoxy)pent-2-enamide
CID 89415069
oxiran-2-ylmethyl 2-methylpent-2-enoate
CID 57029570
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
1-O-ethyl 4-O-(oxiran-2-ylmethyl) (Z)-but-2-enedioate
CID 6433943
oxiran-2-ylmethyl N-propan-2-ylcarbamate
CID 19812627
[(2R)-oxiran-2-yl]methyl (2R)-oxirane-2-carboxylate
CID 129390270

Frequently Asked Questions

What is the IUPAC name of bis(oxiran-2-ylmethyl) 2-ethylpropanedioate?
The IUPAC name of bis(oxiran-2-ylmethyl) 2-ethylpropanedioate (CID 141095093) is bis(oxiran-2-ylmethyl) 2-ethylpropanedioate.
What is the SMILES notation for bis(oxiran-2-ylmethyl) 2-ethylpropanedioate?
The canonical SMILES for bis(oxiran-2-ylmethyl) 2-ethylpropanedioate is CCC(C(=O)OCC1CO1)C(=O)OCC1CO1.
What is the InChIKey of bis(oxiran-2-ylmethyl) 2-ethylpropanedioate?
The InChIKey is HKSJGPQCFPIXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-2-9(10(12)16-5-7-3-14-7)11(13)17-6-8-4-15-8/h7-9H,2-6H2,1H3.
What are the key properties of bis(oxiran-2-ylmethyl) 2-ethylpropanedioate?
bis(oxiran-2-ylmethyl) 2-ethylpropanedioate has a molecular weight of 244.24 g/mol, XLogP of -0.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxiran-2-ylmethyl) 2-ethylpropanedioate is sourced from PubChem (CID 141095093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).