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

C13H22O3 — CID 171736294

IUPACtert-butyl 2,2,5-trimethyl-4-oxohex-5-enoate
SMILESC=C(C)C(=O)CC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O3/c1-9(2)10(14)8-13(6,7)11(15)16-12(3,4)5/h1,8H2,2-7H3
InChIKeyBNAFBJWWBXFFFL-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.89
Rot. Bonds4

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

tert-butyl 2,2,5-trimethyl-4-oxohex-5-enoate (PubChem CID 171736294) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl 2,2,5-trimethyl-4-oxohex-5-enoate.

Molecular Properties

Compound Nametert-butyl 2,2,5-trimethyl-4-oxohex-5-enoate
PubChem CID171736294
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nametert-butyl 2,2,5-trimethyl-4-oxohex-5-enoate
SMILESC=C(C)C(=O)CC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O3/c1-9(2)10(14)8-13(6,7)11(15)16-12(3,4)5/h1,8H2,2-7H3
InChIKeyBNAFBJWWBXFFFL-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.89
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 4,4,5-trimethyl-3-oxohex-5-enoate
CID 10398798
Tert-butyl 5-methyl-4-oxohex-5-enoate
CID 23554125
(5-Methyl-4-oxohex-5-enyl) 2,2-dimethylbutanoate
CID 58175807
(2,2,5-Trimethyl-4-oxohex-5-enoyl) 2,2,5-trimethyl-4-oxohex-5-enoate
CID 88154959
2,2,3,3,5-Pentamethyl-4-oxohex-5-enoic acid
CID 118670942
(2,3,3,6-Tetramethyl-5-oxohept-6-en-2-yl) acetate
CID 134235846
(2,3,3,6-Tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanoate
CID 134235847
(2,2,3,5-Tetramethyl-4-oxohex-5-enoyl) 2,2,3,5-tetramethyl-4-oxohex-5-enoate
CID 169221779
(3-Ethyl-2,2,5-trimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoate
CID 169221865
(2-Ethyl-5-methyl-4-oxohex-5-enoyl) 2-ethyl-5-methyl-4-oxohex-5-enoate
CID 170693299
2-Methylpropyl 2,2,5-trimethyl-4-oxohex-5-enoate
CID 171736237
Tert-butyl 2,2-dimethyl-4-oxohex-5-enoate
CID 171736244

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2,5-trimethyl-4-oxohex-5-enoate?
The IUPAC name of tert-butyl 2,2,5-trimethyl-4-oxohex-5-enoate (CID 171736294) is tert-butyl 2,2,5-trimethyl-4-oxohex-5-enoate.
What is the SMILES notation for tert-butyl 2,2,5-trimethyl-4-oxohex-5-enoate?
The canonical SMILES for tert-butyl 2,2,5-trimethyl-4-oxohex-5-enoate is C=C(C)C(=O)CC(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,2,5-trimethyl-4-oxohex-5-enoate?
The InChIKey is BNAFBJWWBXFFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(2)10(14)8-13(6,7)11(15)16-12(3,4)5/h1,8H2,2-7H3.
What are the key properties of tert-butyl 2,2,5-trimethyl-4-oxohex-5-enoate?
tert-butyl 2,2,5-trimethyl-4-oxohex-5-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2,5-trimethyl-4-oxohex-5-enoate is sourced from PubChem (CID 171736294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).