ditert-butyl 2-(2-oxopropyl)propanedioate

C14H24O5 — CID 71730009

IUPACditert-butyl 2-(2-oxopropyl)propanedioate
SMILESCC(=O)CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24O5/c1-9(15)8-10(11(16)18-13(2,3)4)12(17)19-14(5,6)7/h10H,8H2,1-7H3
InChIKeyXQSDHRHIGPKCED-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.27
Rot. Bonds4

About ditert-butyl 2-(2-oxopropyl)propanedioate

ditert-butyl 2-(2-oxopropyl)propanedioate (PubChem CID 71730009) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is ditert-butyl 2-(2-oxopropyl)propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-(2-oxopropyl)propanedioate
PubChem CID71730009
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Nameditert-butyl 2-(2-oxopropyl)propanedioate
SMILESCC(=O)CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24O5/c1-9(15)8-10(11(16)18-13(2,3)4)12(17)19-14(5,6)7/h10H,8H2,1-7H3
InChIKeyXQSDHRHIGPKCED-UHFFFAOYSA-N
XLogP2.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(2-oxopropyl)propanedioate?
The IUPAC name of ditert-butyl 2-(2-oxopropyl)propanedioate (CID 71730009) is ditert-butyl 2-(2-oxopropyl)propanedioate.
What is the SMILES notation for ditert-butyl 2-(2-oxopropyl)propanedioate?
The canonical SMILES for ditert-butyl 2-(2-oxopropyl)propanedioate is CC(=O)CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-(2-oxopropyl)propanedioate?
The InChIKey is XQSDHRHIGPKCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c1-9(15)8-10(11(16)18-13(2,3)4)12(17)19-14(5,6)7/h10H,8H2,1-7H3.
What are the key properties of ditert-butyl 2-(2-oxopropyl)propanedioate?
ditert-butyl 2-(2-oxopropyl)propanedioate has a molecular weight of 272.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(2-oxopropyl)propanedioate is sourced from PubChem (CID 71730009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).