tert-butyl 2,3-dioxopent-4-enoate;hydrate

C9H14O5 — CID 14294745

IUPACtert-butyl 2,3-dioxopent-4-enoate;hydrate
SMILESC=CC(=O)C(=O)C(=O)OC(C)(C)C.O
InChIInChI=1S/C9H12O4.H2O/c1-5-6(10)7(11)8(12)13-9(2,3)4;/h5H,1H2,2-4H3;1H2
InChIKeyNLYCTERFSPNIHX-UHFFFAOYSA-N
MW202.21 g/mol
LogP-0.17
Rot. Bonds3

About tert-butyl 2,3-dioxopent-4-enoate;hydrate

tert-butyl 2,3-dioxopent-4-enoate;hydrate (PubChem CID 14294745) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is tert-butyl 2,3-dioxopent-4-enoate;hydrate.

Molecular Properties

Compound Nametert-butyl 2,3-dioxopent-4-enoate;hydrate
PubChem CID14294745
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Nametert-butyl 2,3-dioxopent-4-enoate;hydrate
SMILESC=CC(=O)C(=O)C(=O)OC(C)(C)C.O
InChIInChI=1S/C9H12O4.H2O/c1-5-6(10)7(11)8(12)13-9(2,3)4;/h5H,1H2,2-4H3;1H2
InChIKeyNLYCTERFSPNIHX-UHFFFAOYSA-N
XLogP-0.17
TPSA91.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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 2,3-dioxopent-4-enoate;hydrate?
The IUPAC name of tert-butyl 2,3-dioxopent-4-enoate;hydrate (CID 14294745) is tert-butyl 2,3-dioxopent-4-enoate;hydrate.
What is the SMILES notation for tert-butyl 2,3-dioxopent-4-enoate;hydrate?
The canonical SMILES for tert-butyl 2,3-dioxopent-4-enoate;hydrate is C=CC(=O)C(=O)C(=O)OC(C)(C)C.O.
What is the InChIKey of tert-butyl 2,3-dioxopent-4-enoate;hydrate?
The InChIKey is NLYCTERFSPNIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4.H2O/c1-5-6(10)7(11)8(12)13-9(2,3)4;/h5H,1H2,2-4H3;1H2.
What are the key properties of tert-butyl 2,3-dioxopent-4-enoate;hydrate?
tert-butyl 2,3-dioxopent-4-enoate;hydrate has a molecular weight of 202.21 g/mol, XLogP of -0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-dioxopent-4-enoate;hydrate is sourced from PubChem (CID 14294745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).