1-O-tert-butyl 5-O-methyl 2-oxopentanedioate

C10H16O5 — CID 14456778

IUPAC1-O-tert-butyl 5-O-methyl 2-oxopentanedioate
SMILESCOC(=O)CCC(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H16O5/c1-10(2,3)15-9(13)7(11)5-6-8(12)14-4/h5-6H2,1-4H3
InChIKeyARCRPVYHQKJNGU-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.85
Rot. Bonds4

About 1-O-tert-butyl 5-O-methyl 2-oxopentanedioate

1-O-tert-butyl 5-O-methyl 2-oxopentanedioate (PubChem CID 14456778) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl 2-oxopentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl 2-oxopentanedioate
PubChem CID14456778
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name1-O-tert-butyl 5-O-methyl 2-oxopentanedioate
SMILESCOC(=O)CCC(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H16O5/c1-10(2,3)15-9(13)7(11)5-6-8(12)14-4/h5-6H2,1-4H3
InChIKeyARCRPVYHQKJNGU-UHFFFAOYSA-N
XLogP0.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.85
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 1-O-tert-butyl 5-O-methyl 2-oxopentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl 2-oxopentanedioate (CID 14456778) is 1-O-tert-butyl 5-O-methyl 2-oxopentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl 2-oxopentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl 2-oxopentanedioate is COC(=O)CCC(=O)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl 2-oxopentanedioate?
The InChIKey is ARCRPVYHQKJNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-10(2,3)15-9(13)7(11)5-6-8(12)14-4/h5-6H2,1-4H3.
What are the key properties of 1-O-tert-butyl 5-O-methyl 2-oxopentanedioate?
1-O-tert-butyl 5-O-methyl 2-oxopentanedioate has a molecular weight of 216.23 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl 2-oxopentanedioate is sourced from PubChem (CID 14456778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).