acetyl 2,2-dimethylbutaneperoxoate;acetyl 2-methylbutaneperoxoate;butan-2-yl ethaneperoxoate;4-O-butan-2-yl 1-O-methyl 2-(hydroxymethyl)butanedioate;butan-2-yloxycarbonyl acetate;2-methylbutan-2-yl ethaneperoxoate;2-methylbutan-2-yloxycarbonyl acetate;methyl 2-(butan-2-yloxymethyl)-3-hydroxypropanoate;methyl 2-(hydroxymethyl)-3-(2-methylbutan-2-yloxy)propanoate;1-O-methyl 4-O-(2-methylbutan-2-yl) 2-(hydroxymethyl)butanedioate

C83H154O40 — CID 161352779

IUPACacetyl 2,2-dimethylbutaneperoxoate;acetyl 2-methylbutaneperoxoate;butan-2-yl ethaneperoxoate;4-O-butan-2-yl 1-O-methyl 2-(hydroxymethyl)butanedioate;butan-2-yloxycarbonyl acetate;2-methylbutan-2-yl ethaneperoxoate;2-methylbutan-2-yloxycarbonyl acetate;methyl 2-(butan-2-yloxymethyl)-3-hydroxypropanoate;methyl 2-(hydroxymethyl)-3-(2-methylbutan-2-yloxy)propanoate;1-O-methyl 4-O-(2-methylbutan-2-yl) 2-(hydroxymethyl)butanedioate
SMILESCCC(C)(C)C(=O)OOC(C)=O.CCC(C)(C)OC(=O)CC(CO)C(=O)OC.CCC(C)(C)OC(=O)OC(C)=O.CCC(C)(C)OCC(CO)C(=O)OC.CCC(C)(C)OOC(C)=O.CCC(C)C(=O)OOC(C)=O.CCC(C)OC(=O)CC(CO)C(=O)OC.CCC(C)OC(=O)OC(C)=O.CCC(C)OCC(CO)C(=O)OC.CCC(C)OOC(C)=O
InChIInChI=1S/C11H20O5.C10H18O5.C10H20O4.C9H18O4.2C8H14O4.2C7H12O4.C7H14O3.C6H12O3/c1-5-11(2,3)16-9(13)6-8(7-12)10(14)15-4;1-4-7(2)15-9(12)5-8(6-11)10(13)14-3;1-5-10(2,3)14-7-8(6-11)9(12)13-4;1-4-7(2)13-6-8(5-10)9(11)12-3;1-5-8(3,4)12-7(10)11-6(2)9;1-5-8(3,4)7(10)12-11-6(2)9;1-4-5(2)10-7(9)11-6(3)8;1-4-5(2)7(9)11-10-6(3)8;1-5-7(3,4)10-9-6(2)8;1-4-5(2)8-9-6(3)7/h8,12H,5-7H2,1-4H3;7-8,11H,4-6H2,1-3H3;8,11H,5-7H2,1-4H3;7-8,10H,4-6H2,1-3H3;2*5H2,1-4H3;2*5H,4H2,1-3H3;5H2,1-4H3;5H,4H2,1-3H3
InChIKeyVODHJIYFNHUJOM-UHFFFAOYSA-N
MW1792.10 g/mol
LogP11.75
Rot. Bonds38

About acetyl 2,2-dimethylbutaneperoxoate;acetyl 2-methylbutaneperoxoate;butan-2-yl ethaneperoxoate;4-O-butan-2-yl 1-O-methyl 2-(hydroxymethyl)butanedioate;butan-2-yloxycarbonyl acetate;2-methylbutan-2-yl ethaneperoxoate;2-methylbutan-2-yloxycarbonyl acetate;methyl 2-(butan-2-yloxymethyl)-3-hydroxypropanoate;methyl 2-(hydroxymethyl)-3-(2-methylbutan-2-yloxy)propanoate;1-O-methyl 4-O-(2-methylbutan-2-yl) 2-(hydroxymethyl)butanedioate

acetyl 2,2-dimethylbutaneperoxoate;acetyl 2-methylbutaneperoxoate;butan-2-yl ethaneperoxoate;4-O-butan-2-yl 1-O-methyl 2-(hydroxymethyl)butanedioate;butan-2-yloxycarbonyl acetate;2-methylbutan-2-yl ethaneperoxoate;2-methylbutan-2-yloxycarbonyl acetate;methyl 2-(butan-2-yloxymethyl)-3-hydroxypropanoate;methyl 2-(hydroxymethyl)-3-(2-methylbutan-2-yloxy)propanoate;1-O-methyl 4-O-(2-methylbutan-2-yl) 2-(hydroxymethyl)butanedioate (PubChem CID 161352779) has the molecular formula C83H154O40 and a molecular weight of 1792.10 g/mol. Its IUPAC name is acetyl 2,2-dimethylbutaneperoxoate;acetyl 2-methylbutaneperoxoate;butan-2-yl ethaneperoxoate;4-O-butan-2-yl 1-O-methyl 2-(hydroxymethyl)butanedioate;butan-2-yloxycarbonyl acetate;2-methylbutan-2-yl ethaneperoxoate;2-methylbutan-2-yloxycarbonyl acetate;methyl 2-(butan-2-yloxymethyl)-3-hydroxypropanoate;methyl 2-(hydroxymethyl)-3-(2-methylbutan-2-yloxy)propanoate;1-O-methyl 4-O-(2-methylbutan-2-yl) 2-(hydroxymethyl)butanedioate.

Molecular Properties

Compound Nameacetyl 2,2-dimethylbutaneperoxoate;acetyl 2-methylbutaneperoxoate;butan-2-yl ethaneperoxoate;4-O-butan-2-yl 1-O-methyl 2-(hydroxymethyl)butanedioate;butan-2-yloxycarbonyl acetate;2-methylbutan-2-yl ethaneperoxoate;2-methylbutan-2-yloxycarbonyl acetate;methyl 2-(butan-2-yloxymethyl)-3-hydroxypropanoate;methyl 2-(hydroxymethyl)-3-(2-methylbutan-2-yloxy)propanoate;1-O-methyl 4-O-(2-methylbutan-2-yl) 2-(hydroxymethyl)butanedioate
PubChem CID161352779
Molecular FormulaC83H154O40
Molecular Weight1792.10 g/mol
Exact Mass1791.00
IUPAC Nameacetyl 2,2-dimethylbutaneperoxoate;acetyl 2-methylbutaneperoxoate;butan-2-yl ethaneperoxoate;4-O-butan-2-yl 1-O-methyl 2-(hydroxymethyl)butanedioate;butan-2-yloxycarbonyl acetate;2-methylbutan-2-yl ethaneperoxoate;2-methylbutan-2-yloxycarbonyl acetate;methyl 2-(butan-2-yloxymethyl)-3-hydroxypropanoate;methyl 2-(hydroxymethyl)-3-(2-methylbutan-2-yloxy)propanoate;1-O-methyl 4-O-(2-methylbutan-2-yl) 2-(hydroxymethyl)butanedioate
SMILESCCC(C)(C)C(=O)OOC(C)=O.CCC(C)(C)OC(=O)CC(CO)C(=O)OC.CCC(C)(C)OC(=O)OC(C)=O.CCC(C)(C)OCC(CO)C(=O)OC.CCC(C)(C)OOC(C)=O.CCC(C)C(=O)OOC(C)=O.CCC(C)OC(=O)CC(CO)C(=O)OC.CCC(C)OC(=O)OC(C)=O.CCC(C)OCC(CO)C(=O)OC.CCC(C)OOC(C)=O
InChIInChI=1S/C11H20O5.C10H18O5.C10H20O4.C9H18O4.2C8H14O4.2C7H12O4.C7H14O3.C6H12O3/c1-5-11(2,3)16-9(13)6-8(7-12)10(14)15-4;1-4-7(2)15-9(12)5-8(6-11)10(13)14-3;1-5-10(2,3)14-7-8(6-11)9(12)13-4;1-4-7(2)13-6-8(5-10)9(11)12-3;1-5-8(3,4)12-7(10)11-6(2)9;1-5-8(3,4)7(10)12-11-6(2)9;1-4-5(2)10-7(9)11-6(3)8;1-4-5(2)7(9)11-10-6(3)8;1-5-7(3,4)10-9-6(2)8;1-4-5(2)8-9-6(3)7/h8,12H,5-7H2,1-4H3;7-8,11H,4-6H2,1-3H3;8,11H,5-7H2,1-4H3;7-8,10H,4-6H2,1-3H3;2*5H2,1-4H3;2*5H,4H2,1-3H3;5H2,1-4H3;5H,4H2,1-3H3
InChIKeyVODHJIYFNHUJOM-UHFFFAOYSA-N
XLogP11.75
TPSA538.64 Ų
H-Bond Donors4
H-Bond Acceptors40
Rotatable Bonds38
Heavy Atoms123
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001792.10
LogP ≤ 511.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze acetyl 2,2-dimethylbutaneperoxoate;acetyl 2-methylbutaneperoxoate;butan-2-yl ethaneperoxoate;4-O-butan-2-yl 1-O-methyl 2-(hydroxymethyl)butanedioate;butan-2-yloxycarbonyl acetate;2-methylbutan-2-yl ethaneperoxoate;2-methylbutan-2-yloxycarbonyl acetate;methyl 2-(butan-2-yloxymethyl)-3-hydroxypropanoate;methyl 2-(hydroxymethyl)-3-(2-methylbutan-2-yloxy)propanoate;1-O-methyl 4-O-(2-methylbutan-2-yl) 2-(hydroxymethyl)butanedioate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of acetyl 2,2-dimethylbutaneperoxoate;acetyl 2-methylbutaneperoxoate;butan-2-yl ethaneperoxoate;4-O-butan-2-yl 1-O-methyl 2-(hydroxymethyl)butanedioate;butan-2-yloxycarbonyl acetate;2-methylbutan-2-yl ethaneperoxoate;2-methylbutan-2-yloxycarbonyl acetate;methyl 2-(butan-2-yloxymethyl)-3-hydroxypropanoate;methyl 2-(hydroxymethyl)-3-(2-methylbutan-2-yloxy)propanoate;1-O-methyl 4-O-(2-methylbutan-2-yl) 2-(hydroxymethyl)butanedioate?
The IUPAC name of acetyl 2,2-dimethylbutaneperoxoate;acetyl 2-methylbutaneperoxoate;butan-2-yl ethaneperoxoate;4-O-butan-2-yl 1-O-methyl 2-(hydroxymethyl)butanedioate;butan-2-yloxycarbonyl acetate;2-methylbutan-2-yl ethaneperoxoate;2-methylbutan-2-yloxycarbonyl acetate;methyl 2-(butan-2-yloxymethyl)-3-hydroxypropanoate;methyl 2-(hydroxymethyl)-3-(2-methylbutan-2-yloxy)propanoate;1-O-methyl 4-O-(2-methylbutan-2-yl) 2-(hydroxymethyl)butanedioate (CID 161352779) is acetyl 2,2-dimethylbutaneperoxoate;acetyl 2-methylbutaneperoxoate;butan-2-yl ethaneperoxoate;4-O-butan-2-yl 1-O-methyl 2-(hydroxymethyl)butanedioate;butan-2-yloxycarbonyl acetate;2-methylbutan-2-yl ethaneperoxoate;2-methylbutan-2-yloxycarbonyl acetate;methyl 2-(butan-2-yloxymethyl)-3-hydroxypropanoate;methyl 2-(hydroxymethyl)-3-(2-methylbutan-2-yloxy)propanoate;1-O-methyl 4-O-(2-methylbutan-2-yl) 2-(hydroxymethyl)butanedioate.
What is the SMILES notation for acetyl 2,2-dimethylbutaneperoxoate;acetyl 2-methylbutaneperoxoate;butan-2-yl ethaneperoxoate;4-O-butan-2-yl 1-O-methyl 2-(hydroxymethyl)butanedioate;butan-2-yloxycarbonyl acetate;2-methylbutan-2-yl ethaneperoxoate;2-methylbutan-2-yloxycarbonyl acetate;methyl 2-(butan-2-yloxymethyl)-3-hydroxypropanoate;methyl 2-(hydroxymethyl)-3-(2-methylbutan-2-yloxy)propanoate;1-O-methyl 4-O-(2-methylbutan-2-yl) 2-(hydroxymethyl)butanedioate?
The canonical SMILES for acetyl 2,2-dimethylbutaneperoxoate;acetyl 2-methylbutaneperoxoate;butan-2-yl ethaneperoxoate;4-O-butan-2-yl 1-O-methyl 2-(hydroxymethyl)butanedioate;butan-2-yloxycarbonyl acetate;2-methylbutan-2-yl ethaneperoxoate;2-methylbutan-2-yloxycarbonyl acetate;methyl 2-(butan-2-yloxymethyl)-3-hydroxypropanoate;methyl 2-(hydroxymethyl)-3-(2-methylbutan-2-yloxy)propanoate;1-O-methyl 4-O-(2-methylbutan-2-yl) 2-(hydroxymethyl)butanedioate is CCC(C)(C)C(=O)OOC(C)=O.CCC(C)(C)OC(=O)CC(CO)C(=O)OC.CCC(C)(C)OC(=O)OC(C)=O.CCC(C)(C)OCC(CO)C(=O)OC.CCC(C)(C)OOC(C)=O.CCC(C)C(=O)OOC(C)=O.CCC(C)OC(=O)CC(CO)C(=O)OC.CCC(C)OC(=O)OC(C)=O.CCC(C)OCC(CO)C(=O)OC.CCC(C)OOC(C)=O.
What is the InChIKey of acetyl 2,2-dimethylbutaneperoxoate;acetyl 2-methylbutaneperoxoate;butan-2-yl ethaneperoxoate;4-O-butan-2-yl 1-O-methyl 2-(hydroxymethyl)butanedioate;butan-2-yloxycarbonyl acetate;2-methylbutan-2-yl ethaneperoxoate;2-methylbutan-2-yloxycarbonyl acetate;methyl 2-(butan-2-yloxymethyl)-3-hydroxypropanoate;methyl 2-(hydroxymethyl)-3-(2-methylbutan-2-yloxy)propanoate;1-O-methyl 4-O-(2-methylbutan-2-yl) 2-(hydroxymethyl)butanedioate?
The InChIKey is VODHJIYFNHUJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5.C10H18O5.C10H20O4.C9H18O4.2C8H14O4.2C7H12O4.C7H14O3.C6H12O3/c1-5-11(2,3)16-9(13)6-8(7-12)10(14)15-4;1-4-7(2)15-9(12)5-8(6-11)10(13)14-3;1-5-10(2,3)14-7-8(6-11)9(12)13-4;1-4-7(2)13-6-8(5-10)9(11)12-3;1-5-8(3,4)12-7(10)11-6(2)9;1-5-8(3,4)7(10)12-11-6(2)9;1-4-5(2)10-7(9)11-6(3)8;1-4-5(2)7(9)11-10-6(3)8;1-5-7(3,4)10-9-6(2)8;1-4-5(2)8-9-6(3)7/h8,12H,5-7H2,1-4H3;7-8,11H,4-6H2,1-3H3;8,11H,5-7H2,1-4H3;7-8,10H,4-6H2,1-3H3;2*5H2,1-4H3;2*5H,4H2,1-3H3;5H2,1-4H3;5H,4H2,1-3H3.
What are the key properties of acetyl 2,2-dimethylbutaneperoxoate;acetyl 2-methylbutaneperoxoate;butan-2-yl ethaneperoxoate;4-O-butan-2-yl 1-O-methyl 2-(hydroxymethyl)butanedioate;butan-2-yloxycarbonyl acetate;2-methylbutan-2-yl ethaneperoxoate;2-methylbutan-2-yloxycarbonyl acetate;methyl 2-(butan-2-yloxymethyl)-3-hydroxypropanoate;methyl 2-(hydroxymethyl)-3-(2-methylbutan-2-yloxy)propanoate;1-O-methyl 4-O-(2-methylbutan-2-yl) 2-(hydroxymethyl)butanedioate?
acetyl 2,2-dimethylbutaneperoxoate;acetyl 2-methylbutaneperoxoate;butan-2-yl ethaneperoxoate;4-O-butan-2-yl 1-O-methyl 2-(hydroxymethyl)butanedioate;butan-2-yloxycarbonyl acetate;2-methylbutan-2-yl ethaneperoxoate;2-methylbutan-2-yloxycarbonyl acetate;methyl 2-(butan-2-yloxymethyl)-3-hydroxypropanoate;methyl 2-(hydroxymethyl)-3-(2-methylbutan-2-yloxy)propanoate;1-O-methyl 4-O-(2-methylbutan-2-yl) 2-(hydroxymethyl)butanedioate has a molecular weight of 1792.10 g/mol, XLogP of 11.75, 38 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2,2-dimethylbutaneperoxoate;acetyl 2-methylbutaneperoxoate;butan-2-yl ethaneperoxoate;4-O-butan-2-yl 1-O-methyl 2-(hydroxymethyl)butanedioate;butan-2-yloxycarbonyl acetate;2-methylbutan-2-yl ethaneperoxoate;2-methylbutan-2-yloxycarbonyl acetate;methyl 2-(butan-2-yloxymethyl)-3-hydroxypropanoate;methyl 2-(hydroxymethyl)-3-(2-methylbutan-2-yloxy)propanoate;1-O-methyl 4-O-(2-methylbutan-2-yl) 2-(hydroxymethyl)butanedioate is sourced from PubChem (CID 161352779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).