2-(3-oxobutanoyloxy)ethyl 2-tert-butyl-2,4-dimethylpentanoate

C17H30O5 — CID 89143249

IUPAC2-(3-oxobutanoyloxy)ethyl 2-tert-butyl-2,4-dimethylpentanoate
SMILESCC(=O)CC(=O)OCCOC(=O)C(C)(CC(C)C)C(C)(C)C
InChIInChI=1S/C17H30O5/c1-12(2)11-17(7,16(4,5)6)15(20)22-9-8-21-14(19)10-13(3)18/h12H,8-11H2,1-7H3
InChIKeyOHTAJKRGQUZVSH-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.15
Rot. Bonds8

About 2-(3-oxobutanoyloxy)ethyl 2-tert-butyl-2,4-dimethylpentanoate

2-(3-oxobutanoyloxy)ethyl 2-tert-butyl-2,4-dimethylpentanoate (PubChem CID 89143249) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is 2-(3-oxobutanoyloxy)ethyl 2-tert-butyl-2,4-dimethylpentanoate.

Molecular Properties

Compound Name2-(3-oxobutanoyloxy)ethyl 2-tert-butyl-2,4-dimethylpentanoate
PubChem CID89143249
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name2-(3-oxobutanoyloxy)ethyl 2-tert-butyl-2,4-dimethylpentanoate
SMILESCC(=O)CC(=O)OCCOC(=O)C(C)(CC(C)C)C(C)(C)C
InChIInChI=1S/C17H30O5/c1-12(2)11-17(7,16(4,5)6)15(20)22-9-8-21-14(19)10-13(3)18/h12H,8-11H2,1-7H3
InChIKeyOHTAJKRGQUZVSH-UHFFFAOYSA-N
XLogP3.15
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-oxobutanoyloxy)ethyl 4-amino-2-tert-butyl-2,4-dimethylpentanoate
CID 144924237
2-(dimethylamino)ethyl 2-tert-butyl-2,4-dimethylpentanoate
CID 137436474
3-silylpropyl 2-tert-butyl-2,4-dimethylpentanoate
CID 123384477
3,3-dimethylbutyl 3-oxobutanoate
CID 13081174
2-(3-oxobutanoyloxy)ethyl 2,2,3,3-tetramethylpentanoate
CID 123440102
2-pentan-2-yloxyethyl 3-oxobutanoate
CID 59193436
2,3-dihydroxypropyl 2,2-dimethylbutanoate;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate
CID 157133571
(3-bromo-3-methylbutyl) 3-oxobutanoate
CID 174962981
4-[(2-methylpropan-2-yl)oxy]butan-2-yl 2-tert-butyl-2,4-dimethylpentanoate
CID 89324918
2-(3-oxobutanoyloxy)ethyl 2-methylpentanoate
CID 123747278
18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl 2-tert-butyl-2,4-dimethylpentanoate
CID 123842143

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutanoyloxy)ethyl 2-tert-butyl-2,4-dimethylpentanoate?
The IUPAC name of 2-(3-oxobutanoyloxy)ethyl 2-tert-butyl-2,4-dimethylpentanoate (CID 89143249) is 2-(3-oxobutanoyloxy)ethyl 2-tert-butyl-2,4-dimethylpentanoate.
What is the SMILES notation for 2-(3-oxobutanoyloxy)ethyl 2-tert-butyl-2,4-dimethylpentanoate?
The canonical SMILES for 2-(3-oxobutanoyloxy)ethyl 2-tert-butyl-2,4-dimethylpentanoate is CC(=O)CC(=O)OCCOC(=O)C(C)(CC(C)C)C(C)(C)C.
What is the InChIKey of 2-(3-oxobutanoyloxy)ethyl 2-tert-butyl-2,4-dimethylpentanoate?
The InChIKey is OHTAJKRGQUZVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5/c1-12(2)11-17(7,16(4,5)6)15(20)22-9-8-21-14(19)10-13(3)18/h12H,8-11H2,1-7H3.
What are the key properties of 2-(3-oxobutanoyloxy)ethyl 2-tert-butyl-2,4-dimethylpentanoate?
2-(3-oxobutanoyloxy)ethyl 2-tert-butyl-2,4-dimethylpentanoate has a molecular weight of 314.42 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutanoyloxy)ethyl 2-tert-butyl-2,4-dimethylpentanoate is sourced from PubChem (CID 89143249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).