diethyl 2,2-ditert-butylpropanedioate

C15H28O4 — CID 141391919

IUPACdiethyl 2,2-ditert-butylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H28O4/c1-9-18-11(16)15(13(3,4)5,14(6,7)8)12(17)19-10-2/h9-10H2,1-8H3
InChIKeyHPPXMYOOXIFLMK-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.19
Rot. Bonds4

About diethyl 2,2-ditert-butylpropanedioate

diethyl 2,2-ditert-butylpropanedioate (PubChem CID 141391919) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is diethyl 2,2-ditert-butylpropanedioate.

Molecular Properties

Compound Namediethyl 2,2-ditert-butylpropanedioate
PubChem CID141391919
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Namediethyl 2,2-ditert-butylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H28O4/c1-9-18-11(16)15(13(3,4)5,14(6,7)8)12(17)19-10-2/h9-10H2,1-8H3
InChIKeyHPPXMYOOXIFLMK-UHFFFAOYSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2,2-ditert-butylpropanedioate;dipropyl 2,2-bis(2-methylpropyl)propanedioate
CID 174921686
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl 2,2-diacetyloxy-3,3-dimethylbutanoate
CID 175506846
diethyl 2,3-dimethyl-2,3-bis(trimethylsilyloxy)butanedioate
CID 139989242
ethyl 2-ethyl-2-hydroperoxy-3,3-dimethylbutanoate
CID 174709323
ethyl 5-chloro-2,2,4,4-tetramethyl-5-oxopentanoate
CID 134256135
ethyl 2-amino-2-methylbutanoate;hydrochloride
CID 175342051
ethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate
CID 45082477

Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-ditert-butylpropanedioate?
The IUPAC name of diethyl 2,2-ditert-butylpropanedioate (CID 141391919) is diethyl 2,2-ditert-butylpropanedioate.
What is the SMILES notation for diethyl 2,2-ditert-butylpropanedioate?
The canonical SMILES for diethyl 2,2-ditert-butylpropanedioate is CCOC(=O)C(C(=O)OCC)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of diethyl 2,2-ditert-butylpropanedioate?
The InChIKey is HPPXMYOOXIFLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-9-18-11(16)15(13(3,4)5,14(6,7)8)12(17)19-10-2/h9-10H2,1-8H3.
What are the key properties of diethyl 2,2-ditert-butylpropanedioate?
diethyl 2,2-ditert-butylpropanedioate has a molecular weight of 272.38 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-ditert-butylpropanedioate is sourced from PubChem (CID 141391919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).