tert-butyl 2-acetylhexanoate

C12H22O3 — CID 24977487

IUPACtert-butyl 2-acetylhexanoate
SMILESCCCCC(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22O3/c1-6-7-8-10(9(2)13)11(14)15-12(3,4)5/h10H,6-8H2,1-5H3
InChIKeyCTHZXNBDDGYQFF-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.72
Rot. Bonds5

About tert-butyl 2-acetylhexanoate

tert-butyl 2-acetylhexanoate (PubChem CID 24977487) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is tert-butyl 2-acetylhexanoate.

Molecular Properties

Compound Nametert-butyl 2-acetylhexanoate
PubChem CID24977487
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nametert-butyl 2-acetylhexanoate
SMILESCCCCC(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22O3/c1-6-7-8-10(9(2)13)11(14)15-12(3,4)5/h10H,6-8H2,1-5H3
InChIKeyCTHZXNBDDGYQFF-UHFFFAOYSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.72
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 tert-butyl 2-acetylhexanoate?
The IUPAC name of tert-butyl 2-acetylhexanoate (CID 24977487) is tert-butyl 2-acetylhexanoate.
What is the SMILES notation for tert-butyl 2-acetylhexanoate?
The canonical SMILES for tert-butyl 2-acetylhexanoate is CCCCC(C(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-acetylhexanoate?
The InChIKey is CTHZXNBDDGYQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-6-7-8-10(9(2)13)11(14)15-12(3,4)5/h10H,6-8H2,1-5H3.
What are the key properties of tert-butyl 2-acetylhexanoate?
tert-butyl 2-acetylhexanoate has a molecular weight of 214.30 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetylhexanoate is sourced from PubChem (CID 24977487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).