tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate

C10H14O5 — CID 10846278

IUPACtert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate
SMILESCO/C=C/C(=O)C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H14O5/c1-10(2,3)15-9(13)8(12)7(11)5-6-14-4/h5-6H,1-4H3/b6-5+
InChIKeyJNWDDRXWOOCTBQ-AATRIKPKSA-N
MW214.22 g/mol
LogP0.63
Rot. Bonds4

About tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate

tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate (PubChem CID 10846278) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate
PubChem CID10846278
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Nametert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate
SMILESCO/C=C/C(=O)C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H14O5/c1-10(2,3)15-9(13)8(12)7(11)5-6-14-4/h5-6H,1-4H3/b6-5+
InChIKeyJNWDDRXWOOCTBQ-AATRIKPKSA-N
XLogP0.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate?
The IUPAC name of tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate (CID 10846278) is tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate.
What is the SMILES notation for tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate?
The canonical SMILES for tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate is CO/C=C/C(=O)C(=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate?
The InChIKey is JNWDDRXWOOCTBQ-AATRIKPKSA-N. The full InChI is InChI=1S/C10H14O5/c1-10(2,3)15-9(13)8(12)7(11)5-6-14-4/h5-6H,1-4H3/b6-5+.
What are the key properties of tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate?
tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate has a molecular weight of 214.22 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate is sourced from PubChem (CID 10846278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).