butan-2-yl 4-acetyloxy-3-oxobutanoate

C10H16O5 — CID 57058322

IUPACbutan-2-yl 4-acetyloxy-3-oxobutanoate
SMILESCCC(C)OC(=O)CC(=O)COC(C)=O
InChIInChI=1S/C10H16O5/c1-4-7(2)15-10(13)5-9(12)6-14-8(3)11/h7H,4-6H2,1-3H3
InChIKeyMDSWOJGSYKGPGD-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.85
Rot. Bonds6

About butan-2-yl 4-acetyloxy-3-oxobutanoate

butan-2-yl 4-acetyloxy-3-oxobutanoate (PubChem CID 57058322) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is butan-2-yl 4-acetyloxy-3-oxobutanoate.

Molecular Properties

Compound Namebutan-2-yl 4-acetyloxy-3-oxobutanoate
PubChem CID57058322
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Namebutan-2-yl 4-acetyloxy-3-oxobutanoate
SMILESCCC(C)OC(=O)CC(=O)COC(C)=O
InChIInChI=1S/C10H16O5/c1-4-7(2)15-10(13)5-9(12)6-14-8(3)11/h7H,4-6H2,1-3H3
InChIKeyMDSWOJGSYKGPGD-UHFFFAOYSA-N
XLogP0.85
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 ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butan-2-yl 4-acetyloxy-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butan-2-yl 4-chloro-3-oxobutanoate
CID 21149625
2-methylpropyl 4-acetyloxy-3-oxobutanoate
CID 139980601
dibutan-2-yl 2-oxobutanedioate
CID 90921286
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
butan-2-yl 3-(iodoamino)-3-oxopropanoate
CID 170253943
3-O-butan-2-yl 1-O-octyl propanedioate
CID 91703518
butan-2-yl 7-aminoheptanoate
CID 60902438
dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
dibutan-2-yl octanedioate
CID 593779
butan-2-yl propanoate;sulfur dioxide
CID 159892772
butan-2-yl acetate;2-methylpropan-1-ol
CID 158287045

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-acetyloxy-3-oxobutanoate?
The IUPAC name of butan-2-yl 4-acetyloxy-3-oxobutanoate (CID 57058322) is butan-2-yl 4-acetyloxy-3-oxobutanoate.
What is the SMILES notation for butan-2-yl 4-acetyloxy-3-oxobutanoate?
The canonical SMILES for butan-2-yl 4-acetyloxy-3-oxobutanoate is CCC(C)OC(=O)CC(=O)COC(C)=O.
What is the InChIKey of butan-2-yl 4-acetyloxy-3-oxobutanoate?
The InChIKey is MDSWOJGSYKGPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-4-7(2)15-10(13)5-9(12)6-14-8(3)11/h7H,4-6H2,1-3H3.
What are the key properties of butan-2-yl 4-acetyloxy-3-oxobutanoate?
butan-2-yl 4-acetyloxy-3-oxobutanoate has a molecular weight of 216.23 g/mol, XLogP of 0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-acetyloxy-3-oxobutanoate is sourced from PubChem (CID 57058322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).