tert-butyl 2,3-dioxohept-6-enoate

C11H16O4 — CID 14780261

IUPACtert-butyl 2,3-dioxohept-6-enoate
SMILESC=CCCC(=O)C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H16O4/c1-5-6-7-8(12)9(13)10(14)15-11(2,3)4/h5H,1,6-7H2,2-4H3
InChIKeyDMQUTJZUIOYICK-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.43
Rot. Bonds5

About tert-butyl 2,3-dioxohept-6-enoate

tert-butyl 2,3-dioxohept-6-enoate (PubChem CID 14780261) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is tert-butyl 2,3-dioxohept-6-enoate.

Molecular Properties

Compound Nametert-butyl 2,3-dioxohept-6-enoate
PubChem CID14780261
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Nametert-butyl 2,3-dioxohept-6-enoate
SMILESC=CCCC(=O)C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H16O4/c1-5-6-7-8(12)9(13)10(14)15-11(2,3)4/h5H,1,6-7H2,2-4H3
InChIKeyDMQUTJZUIOYICK-UHFFFAOYSA-N
XLogP1.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.43
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3-dioxohept-6-enoate?
The IUPAC name of tert-butyl 2,3-dioxohept-6-enoate (CID 14780261) is tert-butyl 2,3-dioxohept-6-enoate.
What is the SMILES notation for tert-butyl 2,3-dioxohept-6-enoate?
The canonical SMILES for tert-butyl 2,3-dioxohept-6-enoate is C=CCCC(=O)C(=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,3-dioxohept-6-enoate?
The InChIKey is DMQUTJZUIOYICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-5-6-7-8(12)9(13)10(14)15-11(2,3)4/h5H,1,6-7H2,2-4H3.
What are the key properties of tert-butyl 2,3-dioxohept-6-enoate?
tert-butyl 2,3-dioxohept-6-enoate has a molecular weight of 212.24 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-dioxohept-6-enoate is sourced from PubChem (CID 14780261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).