acetyl 2,2-dimethylbutanoate;(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate;(2,6-dioxooxan-3-yl) 2,2-dimethylbutanoate;N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide;(2,5-dioxooxolan-3-yl) 2,2-dimethylbutanoate;2-methylpropanoyl 2,2-dimethylbutanoate

C68H103NO25 — CID 162174792

IUPACacetyl 2,2-dimethylbutanoate;(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate;(2,6-dioxooxan-3-yl) 2,2-dimethylbutanoate;N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide;(2,5-dioxooxolan-3-yl) 2,2-dimethylbutanoate;2-methylpropanoyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)NC1CC2CC1C1C(=O)OC(=O)C21.CCC(C)(C)C(=O)OC(=O)C(C)C.CCC(C)(C)C(=O)OC(C)=O.CCC(C)(C)C(=O)OC1CC(=O)OC1=O.CCC(C)(C)C(=O)OC1CCC(=O)OC1=O.CCC(C)(C)C(=O)OC1CCC2C(=O)OC(=O)C2C1
InChIInChI=1S/C15H21NO4.C14H20O5.C11H16O5.C10H14O5.C10H18O3.C8H14O3/c1-4-15(2,3)14(19)16-9-6-7-5-8(9)11-10(7)12(17)20-13(11)18;1-4-14(2,3)13(17)18-8-5-6-9-10(7-8)12(16)19-11(9)15;1-4-11(2,3)10(14)15-7-5-6-8(12)16-9(7)13;1-4-10(2,3)9(13)14-6-5-7(11)15-8(6)12;1-6-10(4,5)9(12)13-8(11)7(2)3;1-5-8(3,4)7(10)11-6(2)9/h7-11H,4-6H2,1-3H3,(H,16,19);8-10H,4-7H2,1-3H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;7H,6H2,1-5H3;5H2,1-4H3
InChIKeyZOGBTODEILKGKD-UHFFFAOYSA-N
MW1334.55 g/mol
LogP8.76
Rot. Bonds17

About acetyl 2,2-dimethylbutanoate;(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate;(2,6-dioxooxan-3-yl) 2,2-dimethylbutanoate;N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide;(2,5-dioxooxolan-3-yl) 2,2-dimethylbutanoate;2-methylpropanoyl 2,2-dimethylbutanoate

acetyl 2,2-dimethylbutanoate;(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate;(2,6-dioxooxan-3-yl) 2,2-dimethylbutanoate;N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide;(2,5-dioxooxolan-3-yl) 2,2-dimethylbutanoate;2-methylpropanoyl 2,2-dimethylbutanoate (PubChem CID 162174792) has the molecular formula C68H103NO25 and a molecular weight of 1334.55 g/mol. Its IUPAC name is acetyl 2,2-dimethylbutanoate;(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate;(2,6-dioxooxan-3-yl) 2,2-dimethylbutanoate;N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide;(2,5-dioxooxolan-3-yl) 2,2-dimethylbutanoate;2-methylpropanoyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Nameacetyl 2,2-dimethylbutanoate;(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate;(2,6-dioxooxan-3-yl) 2,2-dimethylbutanoate;N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide;(2,5-dioxooxolan-3-yl) 2,2-dimethylbutanoate;2-methylpropanoyl 2,2-dimethylbutanoate
PubChem CID162174792
Molecular FormulaC68H103NO25
Molecular Weight1334.55 g/mol
Exact Mass1333.68
IUPAC Nameacetyl 2,2-dimethylbutanoate;(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate;(2,6-dioxooxan-3-yl) 2,2-dimethylbutanoate;N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide;(2,5-dioxooxolan-3-yl) 2,2-dimethylbutanoate;2-methylpropanoyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)NC1CC2CC1C1C(=O)OC(=O)C21.CCC(C)(C)C(=O)OC(=O)C(C)C.CCC(C)(C)C(=O)OC(C)=O.CCC(C)(C)C(=O)OC1CC(=O)OC1=O.CCC(C)(C)C(=O)OC1CCC(=O)OC1=O.CCC(C)(C)C(=O)OC1CCC2C(=O)OC(=O)C2C1
InChIInChI=1S/C15H21NO4.C14H20O5.C11H16O5.C10H14O5.C10H18O3.C8H14O3/c1-4-15(2,3)14(19)16-9-6-7-5-8(9)11-10(7)12(17)20-13(11)18;1-4-14(2,3)13(17)18-8-5-6-9-10(7-8)12(16)19-11(9)15;1-4-11(2,3)10(14)15-7-5-6-8(12)16-9(7)13;1-4-10(2,3)9(13)14-6-5-7(11)15-8(6)12;1-6-10(4,5)9(12)13-8(11)7(2)3;1-5-8(3,4)7(10)11-6(2)9/h7-11H,4-6H2,1-3H3,(H,16,19);8-10H,4-7H2,1-3H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;7H,6H2,1-5H3;5H2,1-4H3
InChIKeyZOGBTODEILKGKD-UHFFFAOYSA-N
XLogP8.76
TPSA368.22 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds17
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001334.55
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze acetyl 2,2-dimethylbutanoate;(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate;(2,6-dioxooxan-3-yl) 2,2-dimethylbutanoate;N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide;(2,5-dioxooxolan-3-yl) 2,2-dimethylbutanoate;2-methylpropanoyl 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetyl 2,2-dimethylbutanoate;(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate;(2,6-dioxooxan-3-yl) 2,2-dimethylbutanoate;N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide;(2,5-dioxooxolan-3-yl) 2,2-dimethylbutanoate;2-methylpropanoyl 2,2-dimethylbutanoate?
The IUPAC name of acetyl 2,2-dimethylbutanoate;(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate;(2,6-dioxooxan-3-yl) 2,2-dimethylbutanoate;N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide;(2,5-dioxooxolan-3-yl) 2,2-dimethylbutanoate;2-methylpropanoyl 2,2-dimethylbutanoate (CID 162174792) is acetyl 2,2-dimethylbutanoate;(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate;(2,6-dioxooxan-3-yl) 2,2-dimethylbutanoate;N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide;(2,5-dioxooxolan-3-yl) 2,2-dimethylbutanoate;2-methylpropanoyl 2,2-dimethylbutanoate.
What is the SMILES notation for acetyl 2,2-dimethylbutanoate;(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate;(2,6-dioxooxan-3-yl) 2,2-dimethylbutanoate;N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide;(2,5-dioxooxolan-3-yl) 2,2-dimethylbutanoate;2-methylpropanoyl 2,2-dimethylbutanoate?
The canonical SMILES for acetyl 2,2-dimethylbutanoate;(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate;(2,6-dioxooxan-3-yl) 2,2-dimethylbutanoate;N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide;(2,5-dioxooxolan-3-yl) 2,2-dimethylbutanoate;2-methylpropanoyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)NC1CC2CC1C1C(=O)OC(=O)C21.CCC(C)(C)C(=O)OC(=O)C(C)C.CCC(C)(C)C(=O)OC(C)=O.CCC(C)(C)C(=O)OC1CC(=O)OC1=O.CCC(C)(C)C(=O)OC1CCC(=O)OC1=O.CCC(C)(C)C(=O)OC1CCC2C(=O)OC(=O)C2C1.
What is the InChIKey of acetyl 2,2-dimethylbutanoate;(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate;(2,6-dioxooxan-3-yl) 2,2-dimethylbutanoate;N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide;(2,5-dioxooxolan-3-yl) 2,2-dimethylbutanoate;2-methylpropanoyl 2,2-dimethylbutanoate?
The InChIKey is ZOGBTODEILKGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4.C14H20O5.C11H16O5.C10H14O5.C10H18O3.C8H14O3/c1-4-15(2,3)14(19)16-9-6-7-5-8(9)11-10(7)12(17)20-13(11)18;1-4-14(2,3)13(17)18-8-5-6-9-10(7-8)12(16)19-11(9)15;1-4-11(2,3)10(14)15-7-5-6-8(12)16-9(7)13;1-4-10(2,3)9(13)14-6-5-7(11)15-8(6)12;1-6-10(4,5)9(12)13-8(11)7(2)3;1-5-8(3,4)7(10)11-6(2)9/h7-11H,4-6H2,1-3H3,(H,16,19);8-10H,4-7H2,1-3H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;7H,6H2,1-5H3;5H2,1-4H3.
What are the key properties of acetyl 2,2-dimethylbutanoate;(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate;(2,6-dioxooxan-3-yl) 2,2-dimethylbutanoate;N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide;(2,5-dioxooxolan-3-yl) 2,2-dimethylbutanoate;2-methylpropanoyl 2,2-dimethylbutanoate?
acetyl 2,2-dimethylbutanoate;(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate;(2,6-dioxooxan-3-yl) 2,2-dimethylbutanoate;N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide;(2,5-dioxooxolan-3-yl) 2,2-dimethylbutanoate;2-methylpropanoyl 2,2-dimethylbutanoate has a molecular weight of 1334.55 g/mol, XLogP of 8.76, 17 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2,2-dimethylbutanoate;(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl) 2,2-dimethylbutanoate;(2,6-dioxooxan-3-yl) 2,2-dimethylbutanoate;N-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-2,2-dimethylbutanamide;(2,5-dioxooxolan-3-yl) 2,2-dimethylbutanoate;2-methylpropanoyl 2,2-dimethylbutanoate is sourced from PubChem (CID 162174792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).