tert-butyl 4,5-dimethyl-3-oxohex-5-enoate

C12H20O3 — CID 15642571

IUPACtert-butyl 4,5-dimethyl-3-oxohex-5-enoate
SMILESC=C(C)C(C)C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H20O3/c1-8(2)9(3)10(13)7-11(14)15-12(4,5)6/h9H,1,7H2,2-6H3
InChIKeyUMRBLZZBPWQQHQ-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.50
Rot. Bonds4

About tert-butyl 4,5-dimethyl-3-oxohex-5-enoate

tert-butyl 4,5-dimethyl-3-oxohex-5-enoate (PubChem CID 15642571) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl 4,5-dimethyl-3-oxohex-5-enoate.

Molecular Properties

Compound Nametert-butyl 4,5-dimethyl-3-oxohex-5-enoate
PubChem CID15642571
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nametert-butyl 4,5-dimethyl-3-oxohex-5-enoate
SMILESC=C(C)C(C)C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H20O3/c1-8(2)9(3)10(13)7-11(14)15-12(4,5)6/h9H,1,7H2,2-6H3
InChIKeyUMRBLZZBPWQQHQ-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 4,5-dimethyl-3-oxohex-5-enoate?
The IUPAC name of tert-butyl 4,5-dimethyl-3-oxohex-5-enoate (CID 15642571) is tert-butyl 4,5-dimethyl-3-oxohex-5-enoate.
What is the SMILES notation for tert-butyl 4,5-dimethyl-3-oxohex-5-enoate?
The canonical SMILES for tert-butyl 4,5-dimethyl-3-oxohex-5-enoate is C=C(C)C(C)C(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4,5-dimethyl-3-oxohex-5-enoate?
The InChIKey is UMRBLZZBPWQQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-8(2)9(3)10(13)7-11(14)15-12(4,5)6/h9H,1,7H2,2-6H3.
What are the key properties of tert-butyl 4,5-dimethyl-3-oxohex-5-enoate?
tert-butyl 4,5-dimethyl-3-oxohex-5-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,5-dimethyl-3-oxohex-5-enoate is sourced from PubChem (CID 15642571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).