4-oxohex-5-enyl 2-tert-butyl-4,4-dimethylpentanoate

C17H30O3 — CID 129179255

IUPAC4-oxohex-5-enyl 2-tert-butyl-4,4-dimethylpentanoate
SMILESC=CC(=O)CCCOC(=O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H30O3/c1-8-13(18)10-9-11-20-15(19)14(17(5,6)7)12-16(2,3)4/h8,14H,1,9-12H2,2-7H3
InChIKeyHAOHURBURUKZOY-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.16
Rot. Bonds7

About 4-oxohex-5-enyl 2-tert-butyl-4,4-dimethylpentanoate

4-oxohex-5-enyl 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 129179255) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 4-oxohex-5-enyl 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Name4-oxohex-5-enyl 2-tert-butyl-4,4-dimethylpentanoate
PubChem CID129179255
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name4-oxohex-5-enyl 2-tert-butyl-4,4-dimethylpentanoate
SMILESC=CC(=O)CCCOC(=O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H30O3/c1-8-13(18)10-9-11-20-15(19)14(17(5,6)7)12-16(2,3)4/h8,14H,1,9-12H2,2-7H3
InChIKeyHAOHURBURUKZOY-UHFFFAOYSA-N
XLogP4.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxohex-5-enyl 2-tert-butyl-4,4-dimethylpentanoate?
The IUPAC name of 4-oxohex-5-enyl 2-tert-butyl-4,4-dimethylpentanoate (CID 129179255) is 4-oxohex-5-enyl 2-tert-butyl-4,4-dimethylpentanoate.
What is the SMILES notation for 4-oxohex-5-enyl 2-tert-butyl-4,4-dimethylpentanoate?
The canonical SMILES for 4-oxohex-5-enyl 2-tert-butyl-4,4-dimethylpentanoate is C=CC(=O)CCCOC(=O)C(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 4-oxohex-5-enyl 2-tert-butyl-4,4-dimethylpentanoate?
The InChIKey is HAOHURBURUKZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-8-13(18)10-9-11-20-15(19)14(17(5,6)7)12-16(2,3)4/h8,14H,1,9-12H2,2-7H3.
What are the key properties of 4-oxohex-5-enyl 2-tert-butyl-4,4-dimethylpentanoate?
4-oxohex-5-enyl 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 282.42 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxohex-5-enyl 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 129179255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).