propan-2-yl 2-acetyl-3-oxo-2-propan-2-yloxybutanoate

C12H20O5 — CID 175257909

IUPACpropan-2-yl 2-acetyl-3-oxo-2-propan-2-yloxybutanoate
SMILESCC(=O)C(OC(C)C)(C(C)=O)C(=O)OC(C)C
InChIInChI=1S/C12H20O5/c1-7(2)16-11(15)12(9(5)13,10(6)14)17-8(3)4/h7-8H,1-6H3
InChIKeyMMUQBIGBQONLHL-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.28
Rot. Bonds6

About propan-2-yl 2-acetyl-3-oxo-2-propan-2-yloxybutanoate

propan-2-yl 2-acetyl-3-oxo-2-propan-2-yloxybutanoate (PubChem CID 175257909) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is propan-2-yl 2-acetyl-3-oxo-2-propan-2-yloxybutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-acetyl-3-oxo-2-propan-2-yloxybutanoate
PubChem CID175257909
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namepropan-2-yl 2-acetyl-3-oxo-2-propan-2-yloxybutanoate
SMILESCC(=O)C(OC(C)C)(C(C)=O)C(=O)OC(C)C
InChIInChI=1S/C12H20O5/c1-7(2)16-11(15)12(9(5)13,10(6)14)17-8(3)4/h7-8H,1-6H3
InChIKeyMMUQBIGBQONLHL-UHFFFAOYSA-N
XLogP1.28
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-3-oxo-2-propan-2-yloxybutanoic acid;alumane
CID 175090466
propan-2-yl 2-acetyl-3-methyl-2-propan-2-ylbutanoate
CID 175223520
propan-2-yl 2,2,2-tribromoacetate
CID 6432844
methane;propan-2-yl 2-methyl-2-(methylamino)propanoate
CID 167683486
propan-2-yl 2,2-dichloro-3-methylbutanoate
CID 57232967
dipropan-2-yl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 139989252
propan-2-yl 2-chloro-2,2-difluoroacetate
CID 14008863
propan-2-yl 2,2-difluoro-2-iodoacetate
CID 4738502
2-methyl-2-propan-2-yloxypropane;propan-2-yl 2,2-dimethylpropanoate;2,2,4-trimethylpentan-3-one
CID 160553098
propan-2-yl acetate;hydrochloride
CID 87336432
propan-2-yl 2-amino-2-sulfanylpropanoate
CID 123998994
propan-2-yl 2-amino-2,3-dimethylbutanoate
CID 18780772

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-acetyl-3-oxo-2-propan-2-yloxybutanoate?
The IUPAC name of propan-2-yl 2-acetyl-3-oxo-2-propan-2-yloxybutanoate (CID 175257909) is propan-2-yl 2-acetyl-3-oxo-2-propan-2-yloxybutanoate.
What is the SMILES notation for propan-2-yl 2-acetyl-3-oxo-2-propan-2-yloxybutanoate?
The canonical SMILES for propan-2-yl 2-acetyl-3-oxo-2-propan-2-yloxybutanoate is CC(=O)C(OC(C)C)(C(C)=O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-acetyl-3-oxo-2-propan-2-yloxybutanoate?
The InChIKey is MMUQBIGBQONLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-7(2)16-11(15)12(9(5)13,10(6)14)17-8(3)4/h7-8H,1-6H3.
What are the key properties of propan-2-yl 2-acetyl-3-oxo-2-propan-2-yloxybutanoate?
propan-2-yl 2-acetyl-3-oxo-2-propan-2-yloxybutanoate has a molecular weight of 244.29 g/mol, XLogP of 1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-acetyl-3-oxo-2-propan-2-yloxybutanoate is sourced from PubChem (CID 175257909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).