2-methylpropyl 4-acetyloxy-3-oxobutanoate

C10H16O5 — CID 139980601

IUPAC2-methylpropyl 4-acetyloxy-3-oxobutanoate
SMILESCC(=O)OCC(=O)CC(=O)OCC(C)C
InChIInChI=1S/C10H16O5/c1-7(2)5-15-10(13)4-9(12)6-14-8(3)11/h7H,4-6H2,1-3H3
InChIKeyZZVMCQXNWROZHQ-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.71
Rot. Bonds6

About 2-methylpropyl 4-acetyloxy-3-oxobutanoate

2-methylpropyl 4-acetyloxy-3-oxobutanoate (PubChem CID 139980601) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 2-methylpropyl 4-acetyloxy-3-oxobutanoate.

Molecular Properties

Compound Name2-methylpropyl 4-acetyloxy-3-oxobutanoate
PubChem CID139980601
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name2-methylpropyl 4-acetyloxy-3-oxobutanoate
SMILESCC(=O)OCC(=O)CC(=O)OCC(C)C
InChIInChI=1S/C10H16O5/c1-7(2)5-15-10(13)4-9(12)6-14-8(3)11/h7H,4-6H2,1-3H3
InChIKeyZZVMCQXNWROZHQ-UHFFFAOYSA-N
XLogP0.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.71
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

1-chloropentane-2,4-dione;2-methylpropyl 4-chloro-3-oxobutanoate
CID 159836440
2-methylpropyl 3-oxohexanoate
CID 162232006
butan-2-yl 4-acetyloxy-3-oxobutanoate
CID 57058322
2-methylpropyl acetate;hydrate
CID 86585368
dichloromethane;2-methylpropyl acetate
CID 174845885
bis(2-methylpropyl) 2-propan-2-ylidenebutanedioate
CID 54129822
1-O-[2-[2-[3-(2-methylpropoxy)-3-oxopropanoyl]oxyethoxy]ethyl] 3-O-(2-methylpropyl) propanedioate
CID 118298690
2-methylpropyl 4-butan-2-ylsulfanyl-3-oxobutanoate
CID 88783131
2-methylpropyl 2-ethoxyacetate
CID 45108349
methane;2-methylpropyl 2-(methylamino)acetate
CID 162173386
(3-amino-2-oxopropyl) acetate
CID 22165502
2-methylpropyl 2-[[2-(2-methylpropoxy)-2-oxoethyl]diazenyl]acetate
CID 54481908

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-acetyloxy-3-oxobutanoate?
The IUPAC name of 2-methylpropyl 4-acetyloxy-3-oxobutanoate (CID 139980601) is 2-methylpropyl 4-acetyloxy-3-oxobutanoate.
What is the SMILES notation for 2-methylpropyl 4-acetyloxy-3-oxobutanoate?
The canonical SMILES for 2-methylpropyl 4-acetyloxy-3-oxobutanoate is CC(=O)OCC(=O)CC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 4-acetyloxy-3-oxobutanoate?
The InChIKey is ZZVMCQXNWROZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-7(2)5-15-10(13)4-9(12)6-14-8(3)11/h7H,4-6H2,1-3H3.
What are the key properties of 2-methylpropyl 4-acetyloxy-3-oxobutanoate?
2-methylpropyl 4-acetyloxy-3-oxobutanoate has a molecular weight of 216.23 g/mol, XLogP of 0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-acetyloxy-3-oxobutanoate is sourced from PubChem (CID 139980601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).