acetyl 2-tert-butyl-4,4-dimethylpentanoate

C13H24O3 — CID 89383635

IUPACacetyl 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC(=O)OC(=O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H24O3/c1-9(14)16-11(15)10(13(5,6)7)8-12(2,3)4/h10H,8H2,1-7H3
InChIKeyGCERUOIOBOSDBB-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.17
Rot. Bonds2

About acetyl 2-tert-butyl-4,4-dimethylpentanoate

acetyl 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 89383635) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is acetyl 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Nameacetyl 2-tert-butyl-4,4-dimethylpentanoate
PubChem CID89383635
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Nameacetyl 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC(=O)OC(=O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H24O3/c1-9(14)16-11(15)10(13(5,6)7)8-12(2,3)4/h10H,8H2,1-7H3
InChIKeyGCERUOIOBOSDBB-UHFFFAOYSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetyl 2-tert-butyl-4,4-dimethylpentanoate?
The IUPAC name of acetyl 2-tert-butyl-4,4-dimethylpentanoate (CID 89383635) is acetyl 2-tert-butyl-4,4-dimethylpentanoate.
What is the SMILES notation for acetyl 2-tert-butyl-4,4-dimethylpentanoate?
The canonical SMILES for acetyl 2-tert-butyl-4,4-dimethylpentanoate is CC(=O)OC(=O)C(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of acetyl 2-tert-butyl-4,4-dimethylpentanoate?
The InChIKey is GCERUOIOBOSDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-9(14)16-11(15)10(13(5,6)7)8-12(2,3)4/h10H,8H2,1-7H3.
What are the key properties of acetyl 2-tert-butyl-4,4-dimethylpentanoate?
acetyl 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 228.33 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 89383635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).