tert-butyl 2,2-dimethyl-4-oxohex-5-enoate

C12H20O3 — CID 171736244

IUPACtert-butyl 2,2-dimethyl-4-oxohex-5-enoate
SMILESC=CC(=O)CC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O3/c1-7-9(13)8-12(5,6)10(14)15-11(2,3)4/h7H,1,8H2,2-6H3
InChIKeyYSXJEVMCVSMYPD-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.50
Rot. Bonds4

About tert-butyl 2,2-dimethyl-4-oxohex-5-enoate

tert-butyl 2,2-dimethyl-4-oxohex-5-enoate (PubChem CID 171736244) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-4-oxohex-5-enoate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-4-oxohex-5-enoate
PubChem CID171736244
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nametert-butyl 2,2-dimethyl-4-oxohex-5-enoate
SMILESC=CC(=O)CC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O3/c1-7-9(13)8-12(5,6)10(14)15-11(2,3)4/h7H,1,8H2,2-6H3
InChIKeyYSXJEVMCVSMYPD-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-oxohex-5-enoate
CID 23554123
4-Prop-2-enoyloxybutyl 2,2-dimethyl-4-oxohex-5-enoate
CID 58319692
tert-butyl (3R)-4-oxo-3-propan-2-ylhex-5-enoate
CID 58443781
2,4,4-Trimethylhex-5-en-2-yl 3,3-dimethylpentanoate
CID 88895338
(2,2-Dimethyl-4-oxohex-5-enoyl) 2,2-dimethyl-4-oxohex-5-enoate
CID 169221805
(3-Ethyl-2,2-dimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2-dimethyl-4-oxohex-5-enoate
CID 169221835
(2,2,3-Trimethyl-4-oxohex-5-enoyl) 2,2,3-trimethyl-4-oxohex-5-enoate
CID 169221873
Propyl 2,2-dimethyl-4-oxohex-5-enoate
CID 171736259
2-Methylpropyl 2,2-dimethyl-4-oxohex-5-enoate
CID 171736292
Tert-butyl 2,2,5-trimethyl-4-oxohex-5-enoate
CID 171736294
Butyl 2,2-dimethyl-4-oxohex-5-enoate
CID 171736316
Tert-butyl 2,2-dimethylhex-5-enoate
CID 172827234

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-4-oxohex-5-enoate?
The IUPAC name of tert-butyl 2,2-dimethyl-4-oxohex-5-enoate (CID 171736244) is tert-butyl 2,2-dimethyl-4-oxohex-5-enoate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-4-oxohex-5-enoate?
The canonical SMILES for tert-butyl 2,2-dimethyl-4-oxohex-5-enoate is C=CC(=O)CC(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,2-dimethyl-4-oxohex-5-enoate?
The InChIKey is YSXJEVMCVSMYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-7-9(13)8-12(5,6)10(14)15-11(2,3)4/h7H,1,8H2,2-6H3.
What are the key properties of tert-butyl 2,2-dimethyl-4-oxohex-5-enoate?
tert-butyl 2,2-dimethyl-4-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 2,2-dimethyl-4-oxohex-5-enoate is sourced from PubChem (CID 171736244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).