tert-butyl 3-acetyloxy-2-oxopropanoate

C9H14O5 — CID 172764562

IUPACtert-butyl 3-acetyloxy-2-oxopropanoate
SMILESCC(=O)OCC(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C9H14O5/c1-6(10)13-5-7(11)8(12)14-9(2,3)4/h5H2,1-4H3
InChIKeyMDECPVZHAKLKJO-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.46
Rot. Bonds3

About tert-butyl 3-acetyloxy-2-oxopropanoate

tert-butyl 3-acetyloxy-2-oxopropanoate (PubChem CID 172764562) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is tert-butyl 3-acetyloxy-2-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-acetyloxy-2-oxopropanoate
PubChem CID172764562
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Nametert-butyl 3-acetyloxy-2-oxopropanoate
SMILESCC(=O)OCC(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C9H14O5/c1-6(10)13-5-7(11)8(12)14-9(2,3)4/h5H2,1-4H3
InChIKeyMDECPVZHAKLKJO-UHFFFAOYSA-N
XLogP0.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(4-acetyloxy-2,3-dioxobutyl) acetate
CID 10679601
ditert-butyl oxalate;hydrazine
CID 88669499
(Z)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 134894334
tert-butyl acetate
CID 159704758
potassium 2-[(2-methylpropan-2-yl)oxy]-2-oxoacetate
CID 75527807
azane;tert-butyl acetate;guanidine
CID 174950483
sodium tert-butyl acetate
CID 22391906
tert-butyl acetate;iron
CID 174907269
1-O-tert-butyl 2-O-chloro oxalate
CID 54089590
(3-hydroxyimino-2-oxobutyl) acetate
CID 131227910
(2-tert-butyl-3-methylbut-2-enyl) acetate
CID 170849107
2-oxopropyl acetate;bis(vanadium)
CID 175077929

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetyloxy-2-oxopropanoate?
The IUPAC name of tert-butyl 3-acetyloxy-2-oxopropanoate (CID 172764562) is tert-butyl 3-acetyloxy-2-oxopropanoate.
What is the SMILES notation for tert-butyl 3-acetyloxy-2-oxopropanoate?
The canonical SMILES for tert-butyl 3-acetyloxy-2-oxopropanoate is CC(=O)OCC(=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-acetyloxy-2-oxopropanoate?
The InChIKey is MDECPVZHAKLKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-6(10)13-5-7(11)8(12)14-9(2,3)4/h5H2,1-4H3.
What are the key properties of tert-butyl 3-acetyloxy-2-oxopropanoate?
tert-butyl 3-acetyloxy-2-oxopropanoate has a molecular weight of 202.21 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetyloxy-2-oxopropanoate is sourced from PubChem (CID 172764562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).