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

C10H16O6 — CID 134927873

IUPACtert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate;hydrate
SMILESCO/C=C/C(=O)C(=O)C(=O)OC(C)(C)C.O
InChIInChI=1S/C10H14O5.H2O/c1-10(2,3)15-9(13)8(12)7(11)5-6-14-4;/h5-6H,1-4H3;1H2/b6-5+;
InChIKeyLGRUQMGUSLJNHV-IPZCTEOASA-N
MW232.23 g/mol
LogP-0.20
Rot. Bonds4

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

tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate;hydrate (PubChem CID 134927873) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate;hydrate.

Molecular Properties

Compound Nametert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate;hydrate
PubChem CID134927873
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Nametert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate;hydrate
SMILESCO/C=C/C(=O)C(=O)C(=O)OC(C)(C)C.O
InChIInChI=1S/C10H14O5.H2O/c1-10(2,3)15-9(13)8(12)7(11)5-6-14-4;/h5-6H,1-4H3;1H2/b6-5+;
InChIKeyLGRUQMGUSLJNHV-IPZCTEOASA-N
XLogP-0.20
TPSA101.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-0.20
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'}

Analyze tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate;hydrate?
The IUPAC name of tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate;hydrate (CID 134927873) is tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate;hydrate.
What is the SMILES notation for tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate;hydrate?
The canonical SMILES for tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate;hydrate is CO/C=C/C(=O)C(=O)C(=O)OC(C)(C)C.O.
What is the InChIKey of tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate;hydrate?
The InChIKey is LGRUQMGUSLJNHV-IPZCTEOASA-N. The full InChI is InChI=1S/C10H14O5.H2O/c1-10(2,3)15-9(13)8(12)7(11)5-6-14-4;/h5-6H,1-4H3;1H2/b6-5+;.
What are the key properties of tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate;hydrate?
tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate;hydrate has a molecular weight of 232.23 g/mol, XLogP of -0.20, 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;hydrate is sourced from PubChem (CID 134927873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).