ditert-butyl 2-oxopentanedioate

C13H22O5 — CID 12847459

IUPACditert-butyl 2-oxopentanedioate
SMILESCC(C)(C)OC(=O)CCC(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O5/c1-12(2,3)17-10(15)8-7-9(14)11(16)18-13(4,5)6/h7-8H2,1-6H3
InChIKeyHXLGKQNQBJTGHZ-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.02
Rot. Bonds4

About ditert-butyl 2-oxopentanedioate

ditert-butyl 2-oxopentanedioate (PubChem CID 12847459) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is ditert-butyl 2-oxopentanedioate.

Molecular Properties

Compound Nameditert-butyl 2-oxopentanedioate
PubChem CID12847459
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Nameditert-butyl 2-oxopentanedioate
SMILESCC(C)(C)OC(=O)CCC(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O5/c1-12(2,3)17-10(15)8-7-9(14)11(16)18-13(4,5)6/h7-8H2,1-6H3
InChIKeyHXLGKQNQBJTGHZ-UHFFFAOYSA-N
XLogP2.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-oxopentanedioate?
The IUPAC name of ditert-butyl 2-oxopentanedioate (CID 12847459) is ditert-butyl 2-oxopentanedioate.
What is the SMILES notation for ditert-butyl 2-oxopentanedioate?
The canonical SMILES for ditert-butyl 2-oxopentanedioate is CC(C)(C)OC(=O)CCC(=O)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-oxopentanedioate?
The InChIKey is HXLGKQNQBJTGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-12(2,3)17-10(15)8-7-9(14)11(16)18-13(4,5)6/h7-8H2,1-6H3.
What are the key properties of ditert-butyl 2-oxopentanedioate?
ditert-butyl 2-oxopentanedioate has a molecular weight of 258.31 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-oxopentanedioate is sourced from PubChem (CID 12847459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).