tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutanoyl]benzoyl]-3-oxobutanoate

C24H30O8 — CID 19382524

IUPACtert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutanoyl]benzoyl]-3-oxobutanoate
SMILESCC(=O)C(C(=O)OC(C)(C)C)C(=O)c1ccc(C(=O)C(C(C)=O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H30O8/c1-13(25)17(21(29)31-23(3,4)5)19(27)15-9-11-16(12-10-15)20(28)18(14(2)26)22(30)32-24(6,7)8/h9-12,17-18H,1-8H3
InChIKeyWQLKBVVRLIMKPP-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.15
Rot. Bonds8

About tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutanoyl]benzoyl]-3-oxobutanoate

tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutanoyl]benzoyl]-3-oxobutanoate (PubChem CID 19382524) has the molecular formula C24H30O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutanoyl]benzoyl]-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutanoyl]benzoyl]-3-oxobutanoate
PubChem CID19382524
Molecular FormulaC24H30O8
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Nametert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutanoyl]benzoyl]-3-oxobutanoate
SMILESCC(=O)C(C(=O)OC(C)(C)C)C(=O)c1ccc(C(=O)C(C(C)=O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H30O8/c1-13(25)17(21(29)31-23(3,4)5)19(27)15-9-11-16(12-10-15)20(28)18(14(2)26)22(30)32-24(6,7)8/h9-12,17-18H,1-8H3
InChIKeyWQLKBVVRLIMKPP-UHFFFAOYSA-N
XLogP3.15
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-O-tert-butyl 1-O-ethyl 2-(4-aminobenzoyl)propanedioate
CID 70600164
ethyl (2R)-2-[4-[(2R)-2-ethoxycarbonyl-3-oxobutanoyl]benzoyl]-3-oxobutanoate
CID 98056291
tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate
CID 66337972
tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate
CID 66338337
methyl (2R)-2-(4-fluorobenzoyl)-3-oxobutanoate
CID 98079477
tert-butyl 2-methyl-3-oxo-3-pyridin-4-ylpropanoate
CID 66338711
tert-butyl 3-(4-ethylsulfanylphenyl)-2-methyl-3-oxopropanoate
CID 106849446
tert-butyl 2-(2-methyl-3-nitrobenzoyl)-3-oxobutanoate
CID 139846500
tert-butyl 3-(4-hydroxyphenyl)-2-(methylamino)-3-oxopropanoate
CID 57287091
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate
CID 81491684
tert-butyl 2-(2-chloro-3-ethoxy-4-ethylsulfonylbenzoyl)-3-oxobutanoate
CID 54126296

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutanoyl]benzoyl]-3-oxobutanoate?
The IUPAC name of tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutanoyl]benzoyl]-3-oxobutanoate (CID 19382524) is tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutanoyl]benzoyl]-3-oxobutanoate.
What is the SMILES notation for tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutanoyl]benzoyl]-3-oxobutanoate?
The canonical SMILES for tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutanoyl]benzoyl]-3-oxobutanoate is CC(=O)C(C(=O)OC(C)(C)C)C(=O)c1ccc(C(=O)C(C(C)=O)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutanoyl]benzoyl]-3-oxobutanoate?
The InChIKey is WQLKBVVRLIMKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O8/c1-13(25)17(21(29)31-23(3,4)5)19(27)15-9-11-16(12-10-15)20(28)18(14(2)26)22(30)32-24(6,7)8/h9-12,17-18H,1-8H3.
What are the key properties of tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutanoyl]benzoyl]-3-oxobutanoate?
tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutanoyl]benzoyl]-3-oxobutanoate has a molecular weight of 446.50 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutanoyl]benzoyl]-3-oxobutanoate is sourced from PubChem (CID 19382524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).