3-tert-butyl-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid

C15H26O6 — CID 154825274

IUPAC3-tert-butyl-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid
SMILESCCC(C(=O)O)(C(=O)OC(C)(C)C)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H26O6/c1-8-15(11(18)19,12(20)21-14(5,6)7)9(10(16)17)13(2,3)4/h9H,8H2,1-7H3,(H,16,17)(H,18,19)
InChIKeyCJAXRIRDLWVMOK-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.56
Rot. Bonds5

About 3-tert-butyl-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid

3-tert-butyl-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid (PubChem CID 154825274) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-tert-butyl-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid.

Molecular Properties

Compound Name3-tert-butyl-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid
PubChem CID154825274
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Name3-tert-butyl-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid
SMILESCCC(C(=O)O)(C(=O)OC(C)(C)C)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H26O6/c1-8-15(11(18)19,12(20)21-14(5,6)7)9(10(16)17)13(2,3)4/h9H,8H2,1-7H3,(H,16,17)(H,18,19)
InChIKeyCJAXRIRDLWVMOK-UHFFFAOYSA-N
XLogP2.56
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 151789983
3-amino-2,3-dimethylbutan-2-ol;2-ethyl-2-propan-2-ylpropanedioic acid
CID 88689806
tert-butyl 3,3-dimethylbutanoate;2-tert-butyl-3,3-dimethylbutanoic acid
CID 160513867
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 132932452
tert-butyl 2-amino-2-methylbutanoate
CID 57065148
2-(difluoromethyl)-2-methoxycarbonylbutanoic acid
CID 175694660
tert-butyl 2,2-difluoro-3-hydroxypentanoate
CID 58239498
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
tert-butyl 2-ethyl-4,4-dimethyl-2-propan-2-ylpentanoate
CID 123297352
(2S)-2-amino-3-tert-butyl-2-methylbutanedioic acid
CID 54112864
(2S)-2-(aminomethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 54139395

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid?
The IUPAC name of 3-tert-butyl-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid (CID 154825274) is 3-tert-butyl-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid.
What is the SMILES notation for 3-tert-butyl-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid?
The canonical SMILES for 3-tert-butyl-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid is CCC(C(=O)O)(C(=O)OC(C)(C)C)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid?
The InChIKey is CJAXRIRDLWVMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6/c1-8-15(11(18)19,12(20)21-14(5,6)7)9(10(16)17)13(2,3)4/h9H,8H2,1-7H3,(H,16,17)(H,18,19).
What are the key properties of 3-tert-butyl-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid?
3-tert-butyl-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid has a molecular weight of 302.37 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid is sourced from PubChem (CID 154825274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).