tert-butyl 3-oxo-4-propan-2-yloxybutanoate

C11H20O4 — CID 57444543

IUPACtert-butyl 3-oxo-4-propan-2-yloxybutanoate
SMILESCC(C)OCC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H20O4/c1-8(2)14-7-9(12)6-10(13)15-11(3,4)5/h8H,6-7H2,1-5H3
InChIKeyXQGRAUQPJHKAHL-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.71
Rot. Bonds5

About tert-butyl 3-oxo-4-propan-2-yloxybutanoate

tert-butyl 3-oxo-4-propan-2-yloxybutanoate (PubChem CID 57444543) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is tert-butyl 3-oxo-4-propan-2-yloxybutanoate.

Molecular Properties

Compound Nametert-butyl 3-oxo-4-propan-2-yloxybutanoate
PubChem CID57444543
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nametert-butyl 3-oxo-4-propan-2-yloxybutanoate
SMILESCC(C)OCC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H20O4/c1-8(2)14-7-9(12)6-10(13)15-11(3,4)5/h8H,6-7H2,1-5H3
InChIKeyXQGRAUQPJHKAHL-UHFFFAOYSA-N
XLogP1.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,5R)-3,5-dihydroxyhexanoate;tert-butyl 5-hydroxy-3-oxohexanoate
CID 157326986
bis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium
CID 87234032
3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate
CID 141468751
tert-butyl 4-(2-methoxypropoxy)-3-oxopentanoate
CID 129072256
tert-butyl 5-methyl-3-oxononanoate
CID 57036646
tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
3,3-dimethyl-1-propan-2-yloxybutan-2-one
CID 43798828
4,4,4-trifluoro-1-propan-2-yloxybutan-2-one
CID 79568383
tert-butyl 3-oxohept-6-ynoate
CID 121216833
tert-butyl (2S,3S)-3-methyl-2-[(2-propan-2-yloxyacetyl)amino]pentanoate
CID 103852212
tert-butyl (2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-propan-2-yloxyacetyl)amino]propanoate
CID 59096152
tert-butyl 3-oxo-4-phenylmethoxybutanoate
CID 12035485

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-4-propan-2-yloxybutanoate?
The IUPAC name of tert-butyl 3-oxo-4-propan-2-yloxybutanoate (CID 57444543) is tert-butyl 3-oxo-4-propan-2-yloxybutanoate.
What is the SMILES notation for tert-butyl 3-oxo-4-propan-2-yloxybutanoate?
The canonical SMILES for tert-butyl 3-oxo-4-propan-2-yloxybutanoate is CC(C)OCC(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-oxo-4-propan-2-yloxybutanoate?
The InChIKey is XQGRAUQPJHKAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-8(2)14-7-9(12)6-10(13)15-11(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of tert-butyl 3-oxo-4-propan-2-yloxybutanoate?
tert-butyl 3-oxo-4-propan-2-yloxybutanoate has a molecular weight of 216.28 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-4-propan-2-yloxybutanoate is sourced from PubChem (CID 57444543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).