[3-methyl-1,1,1-tris(3-oxobutanoyloxy)butan-2-yl] 3-oxobutanoate

C21H28O12 — CID 141429036

IUPAC[3-methyl-1,1,1-tris(3-oxobutanoyloxy)butan-2-yl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(C(C)C)C(OC(=O)CC(C)=O)(OC(=O)CC(C)=O)OC(=O)CC(C)=O
InChIInChI=1S/C21H28O12/c1-11(2)20(30-16(26)7-12(3)22)21(31-17(27)8-13(4)23,32-18(28)9-14(5)24)33-19(29)10-15(6)25/h11,20H,7-10H2,1-6H3
InChIKeyOZCVPNVTKMDGBI-UHFFFAOYSA-N
MW472.44 g/mol
LogP0.75
Rot. Bonds14

About [3-methyl-1,1,1-tris(3-oxobutanoyloxy)butan-2-yl] 3-oxobutanoate

[3-methyl-1,1,1-tris(3-oxobutanoyloxy)butan-2-yl] 3-oxobutanoate (PubChem CID 141429036) has the molecular formula C21H28O12 and a molecular weight of 472.44 g/mol. Its IUPAC name is [3-methyl-1,1,1-tris(3-oxobutanoyloxy)butan-2-yl] 3-oxobutanoate.

Molecular Properties

Compound Name[3-methyl-1,1,1-tris(3-oxobutanoyloxy)butan-2-yl] 3-oxobutanoate
PubChem CID141429036
Molecular FormulaC21H28O12
Molecular Weight472.44 g/mol
Exact Mass472.16
IUPAC Name[3-methyl-1,1,1-tris(3-oxobutanoyloxy)butan-2-yl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(C(C)C)C(OC(=O)CC(C)=O)(OC(=O)CC(C)=O)OC(=O)CC(C)=O
InChIInChI=1S/C21H28O12/c1-11(2)20(30-16(26)7-12(3)22)21(31-17(27)8-13(4)23,32-18(28)9-14(5)24)33-19(29)10-15(6)25/h11,20H,7-10H2,1-6H3
InChIKeyOZCVPNVTKMDGBI-UHFFFAOYSA-N
XLogP0.75
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.44
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [3-methyl-1,1,1-tris(3-oxobutanoyloxy)butan-2-yl] 3-oxobutanoate with MolForge

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Related Compounds

1-silylethyl 3-oxobutanoate
CID 175146910
bis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium
CID 87234032
[2,2,4-trimethyl-1-(2-methylprop-2-enoyloxy)pentan-3-yl] 3-oxobutanoate;[2,2,4-trimethyl-3-(2-methylprop-2-enoyloxy)pentyl] 3-oxobutanoate
CID 159815109
[1,2-diamino-1,2,2-tris(3-oxobutanoyloxy)ethyl] 3-oxobutanoate
CID 122603309
tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
alumane;methyl 3-oxobutanoate;bis(propan-2-ol)
CID 174389281
methyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate
CID 58092548
[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate
CID 12529181
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
(2-methyl-4-oxopentan-2-yl) 3-oxobutanoate
CID 12956279
1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 3-oxobutanoate
CID 71749587
[3-methyl-3,5-bis(3-oxobutanoyloxy)pentyl] 3-oxobutanoate
CID 121427752

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1,1,1-tris(3-oxobutanoyloxy)butan-2-yl] 3-oxobutanoate?
The IUPAC name of [3-methyl-1,1,1-tris(3-oxobutanoyloxy)butan-2-yl] 3-oxobutanoate (CID 141429036) is [3-methyl-1,1,1-tris(3-oxobutanoyloxy)butan-2-yl] 3-oxobutanoate.
What is the SMILES notation for [3-methyl-1,1,1-tris(3-oxobutanoyloxy)butan-2-yl] 3-oxobutanoate?
The canonical SMILES for [3-methyl-1,1,1-tris(3-oxobutanoyloxy)butan-2-yl] 3-oxobutanoate is CC(=O)CC(=O)OC(C(C)C)C(OC(=O)CC(C)=O)(OC(=O)CC(C)=O)OC(=O)CC(C)=O.
What is the InChIKey of [3-methyl-1,1,1-tris(3-oxobutanoyloxy)butan-2-yl] 3-oxobutanoate?
The InChIKey is OZCVPNVTKMDGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O12/c1-11(2)20(30-16(26)7-12(3)22)21(31-17(27)8-13(4)23,32-18(28)9-14(5)24)33-19(29)10-15(6)25/h11,20H,7-10H2,1-6H3.
What are the key properties of [3-methyl-1,1,1-tris(3-oxobutanoyloxy)butan-2-yl] 3-oxobutanoate?
[3-methyl-1,1,1-tris(3-oxobutanoyloxy)butan-2-yl] 3-oxobutanoate has a molecular weight of 472.44 g/mol, XLogP of 0.75, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1,1,1-tris(3-oxobutanoyloxy)butan-2-yl] 3-oxobutanoate is sourced from PubChem (CID 141429036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).