tert-butyl 2-methyl-3-oxohexanoate

C11H20O3 — CID 14967608

IUPACtert-butyl 2-methyl-3-oxohexanoate
SMILESCCCC(=O)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H20O3/c1-6-7-9(12)8(2)10(13)14-11(3,4)5/h8H,6-7H2,1-5H3
InChIKeyGZHVJVJALJXSAU-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.33
Rot. Bonds4

About tert-butyl 2-methyl-3-oxohexanoate

tert-butyl 2-methyl-3-oxohexanoate (PubChem CID 14967608) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-oxohexanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-oxohexanoate
PubChem CID14967608
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nametert-butyl 2-methyl-3-oxohexanoate
SMILESCCCC(=O)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H20O3/c1-6-7-9(12)8(2)10(13)14-11(3,4)5/h8H,6-7H2,1-5H3
InChIKeyGZHVJVJALJXSAU-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.33
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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Related Compounds

Ethyl 2-acetylhexanoate
CID 95466
Ethyl 5-methyl-3-oxohexanoate
CID 96344
Ethyl 3-cyclopropyl-3-oxopropanoate
CID 262979
Methyl 5-methyl-3-oxohexanoate
CID 121701
Ethyl 4-methyl-3-oxohexanoate
CID 13250489
Butyl 2-oxocyclopentanecarboxylate
CID 246755
Pentanoic acid, 2-acetyl-, ethyl ester
CID 95398
Ethyl 2-acetyl-3-oxohexanoate
CID 44670
Ethyl 2-ethyl-4-methyl-3-oxopentanoate
CID 61685327
Ethyl 2-methyl-3-oxohexanoate
CID 34537
Pentanoic acid, 2-acetyl-4-methyl-, methyl ester
CID 538371
Ethyl 6-methyl-3-oxoheptanoate
CID 15734035

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-oxohexanoate?
The IUPAC name of tert-butyl 2-methyl-3-oxohexanoate (CID 14967608) is tert-butyl 2-methyl-3-oxohexanoate.
What is the SMILES notation for tert-butyl 2-methyl-3-oxohexanoate?
The canonical SMILES for tert-butyl 2-methyl-3-oxohexanoate is CCCC(=O)C(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-3-oxohexanoate?
The InChIKey is GZHVJVJALJXSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-6-7-9(12)8(2)10(13)14-11(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of tert-butyl 2-methyl-3-oxohexanoate?
tert-butyl 2-methyl-3-oxohexanoate has a molecular weight of 200.28 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-oxohexanoate is sourced from PubChem (CID 14967608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).