bis(oxiran-2-ylmethyl) 2-(methoxymethyl)-2,4-dimethylpentanedioate

C15H24O7 — CID 20769928

IUPACbis(oxiran-2-ylmethyl) 2-(methoxymethyl)-2,4-dimethylpentanedioate
SMILESCOCC(C)(CC(C)C(=O)OCC1CO1)C(=O)OCC1CO1
InChIInChI=1S/C15H24O7/c1-10(13(16)21-7-11-5-19-11)4-15(2,9-18-3)14(17)22-8-12-6-20-12/h10-12H,4-9H2,1-3H3
InChIKeyGZAUBYXUZQZQEV-UHFFFAOYSA-N
MW316.35 g/mol
LogP0.55
Rot. Bonds10

About bis(oxiran-2-ylmethyl) 2-(methoxymethyl)-2,4-dimethylpentanedioate

bis(oxiran-2-ylmethyl) 2-(methoxymethyl)-2,4-dimethylpentanedioate (PubChem CID 20769928) has the molecular formula C15H24O7 and a molecular weight of 316.35 g/mol. Its IUPAC name is bis(oxiran-2-ylmethyl) 2-(methoxymethyl)-2,4-dimethylpentanedioate.

Molecular Properties

Compound Namebis(oxiran-2-ylmethyl) 2-(methoxymethyl)-2,4-dimethylpentanedioate
PubChem CID20769928
Molecular FormulaC15H24O7
Molecular Weight316.35 g/mol
Exact Mass316.15
IUPAC Namebis(oxiran-2-ylmethyl) 2-(methoxymethyl)-2,4-dimethylpentanedioate
SMILESCOCC(C)(CC(C)C(=O)OCC1CO1)C(=O)OCC1CO1
InChIInChI=1S/C15H24O7/c1-10(13(16)21-7-11-5-19-11)4-15(2,9-18-3)14(17)22-8-12-6-20-12/h10-12H,4-9H2,1-3H3
InChIKeyGZAUBYXUZQZQEV-UHFFFAOYSA-N
XLogP0.55
TPSA86.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate
CID 58610629
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59790513
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-4-methylpentanedioate
CID 22900964
2-methylpropanoic acid;oxiran-2-ylmethyl 2-methylpropanoate
CID 161434181
acetic acid;(3-acetyloxy-2-hydroxypropyl) 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate;oxiran-2-ylmethyl 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate
CID 158389619
oxiran-2-ylmethyl 4-carbamoyl-2,2-dimethylhexanoate
CID 21350463
bis(oxiran-2-ylmethyl) 2-ethylpropanedioate
CID 141095093
1-O-(oxiran-2-ylmethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 122605121
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate
CID 90244525
4-methyl-4-(oxiran-2-ylmethoxycarbonyl)-6-prop-2-enoyloxyhexanoic acid
CID 141222845
1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875

Frequently Asked Questions

What is the IUPAC name of bis(oxiran-2-ylmethyl) 2-(methoxymethyl)-2,4-dimethylpentanedioate?
The IUPAC name of bis(oxiran-2-ylmethyl) 2-(methoxymethyl)-2,4-dimethylpentanedioate (CID 20769928) is bis(oxiran-2-ylmethyl) 2-(methoxymethyl)-2,4-dimethylpentanedioate.
What is the SMILES notation for bis(oxiran-2-ylmethyl) 2-(methoxymethyl)-2,4-dimethylpentanedioate?
The canonical SMILES for bis(oxiran-2-ylmethyl) 2-(methoxymethyl)-2,4-dimethylpentanedioate is COCC(C)(CC(C)C(=O)OCC1CO1)C(=O)OCC1CO1.
What is the InChIKey of bis(oxiran-2-ylmethyl) 2-(methoxymethyl)-2,4-dimethylpentanedioate?
The InChIKey is GZAUBYXUZQZQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O7/c1-10(13(16)21-7-11-5-19-11)4-15(2,9-18-3)14(17)22-8-12-6-20-12/h10-12H,4-9H2,1-3H3.
What are the key properties of bis(oxiran-2-ylmethyl) 2-(methoxymethyl)-2,4-dimethylpentanedioate?
bis(oxiran-2-ylmethyl) 2-(methoxymethyl)-2,4-dimethylpentanedioate has a molecular weight of 316.35 g/mol, XLogP of 0.55, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxiran-2-ylmethyl) 2-(methoxymethyl)-2,4-dimethylpentanedioate is sourced from PubChem (CID 20769928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).