tert-butyl 4-(1-methyl-2,5-dioxocyclopentyl)but-2-enoate

C14H20O4 — CID 70348314

IUPACtert-butyl 4-(1-methyl-2,5-dioxocyclopentyl)but-2-enoate
SMILESCC(C)(C)OC(=O)C=CCC1(C)C(=O)CCC1=O
InChIInChI=1S/C14H20O4/c1-13(2,3)18-12(17)6-5-9-14(4)10(15)7-8-11(14)16/h5-6H,7-9H2,1-4H3
InChIKeyOOUSEQIKRQFQIQ-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.21
Rot. Bonds3

About tert-butyl 4-(1-methyl-2,5-dioxocyclopentyl)but-2-enoate

tert-butyl 4-(1-methyl-2,5-dioxocyclopentyl)but-2-enoate (PubChem CID 70348314) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is tert-butyl 4-(1-methyl-2,5-dioxocyclopentyl)but-2-enoate.

Molecular Properties

Compound Nametert-butyl 4-(1-methyl-2,5-dioxocyclopentyl)but-2-enoate
PubChem CID70348314
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nametert-butyl 4-(1-methyl-2,5-dioxocyclopentyl)but-2-enoate
SMILESCC(C)(C)OC(=O)C=CCC1(C)C(=O)CCC1=O
InChIInChI=1S/C14H20O4/c1-13(2,3)18-12(17)6-5-9-14(4)10(15)7-8-11(14)16/h5-6H,7-9H2,1-4H3
InChIKeyOOUSEQIKRQFQIQ-UHFFFAOYSA-N
XLogP2.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 4-(1-methyl-2,5-dioxocyclopentyl)but-2-enoate?
The IUPAC name of tert-butyl 4-(1-methyl-2,5-dioxocyclopentyl)but-2-enoate (CID 70348314) is tert-butyl 4-(1-methyl-2,5-dioxocyclopentyl)but-2-enoate.
What is the SMILES notation for tert-butyl 4-(1-methyl-2,5-dioxocyclopentyl)but-2-enoate?
The canonical SMILES for tert-butyl 4-(1-methyl-2,5-dioxocyclopentyl)but-2-enoate is CC(C)(C)OC(=O)C=CCC1(C)C(=O)CCC1=O.
What is the InChIKey of tert-butyl 4-(1-methyl-2,5-dioxocyclopentyl)but-2-enoate?
The InChIKey is OOUSEQIKRQFQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-13(2,3)18-12(17)6-5-9-14(4)10(15)7-8-11(14)16/h5-6H,7-9H2,1-4H3.
What are the key properties of tert-butyl 4-(1-methyl-2,5-dioxocyclopentyl)but-2-enoate?
tert-butyl 4-(1-methyl-2,5-dioxocyclopentyl)but-2-enoate has a molecular weight of 252.31 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-methyl-2,5-dioxocyclopentyl)but-2-enoate is sourced from PubChem (CID 70348314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).