(2-methylpropan-2-yl)oxycarbonyl 2-acetyloxybutanoate

C11H18O6 — CID 126720891

IUPAC(2-methylpropan-2-yl)oxycarbonyl 2-acetyloxybutanoate
SMILESCCC(OC(C)=O)C(=O)OC(=O)OC(C)(C)C
InChIInChI=1S/C11H18O6/c1-6-8(15-7(2)12)9(13)16-10(14)17-11(3,4)5/h8H,6H2,1-5H3
InChIKeyZTMKXCISKDDBKI-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.81
Rot. Bonds3

About (2-methylpropan-2-yl)oxycarbonyl 2-acetyloxybutanoate

(2-methylpropan-2-yl)oxycarbonyl 2-acetyloxybutanoate (PubChem CID 126720891) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyl 2-acetyloxybutanoate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxycarbonyl 2-acetyloxybutanoate
PubChem CID126720891
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name(2-methylpropan-2-yl)oxycarbonyl 2-acetyloxybutanoate
SMILESCCC(OC(C)=O)C(=O)OC(=O)OC(C)(C)C
InChIInChI=1S/C11H18O6/c1-6-8(15-7(2)12)9(13)16-10(14)17-11(3,4)5/h8H,6H2,1-5H3
InChIKeyZTMKXCISKDDBKI-UHFFFAOYSA-N
XLogP1.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-methylpropan-2-yl)oxycarbonyl 2-acetyloxybutanoate 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

azane;(2-methylpropan-2-yl)oxycarbonyl 2-acetyloxybutanoate
CID 126720947
propyl 2-acetyloxybutanoate
CID 141161519
(2-methylpropan-2-yl)oxycarbonyl (2S)-2-aminopropanoate
CID 54386102
tert-butyl pentan-3-yl carbonate
CID 88907075
(2-methylpropan-2-yl)oxycarbonyl 3-amino-2-methylpropanoate
CID 174535186
2-acetyloxybutanoic acid
CID 13327294
[(3S)-2-methylpent-1-en-3-yl] acetate
CID 129390449
(2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-3-hydroxy-3-methylbutanoate
CID 88521805
tert-butyl 3-methylpentan-2-yl carbonate
CID 129191727
(2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 87709759
(2R)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 122670613
(2-methylpropan-2-yl)oxycarbonyl 2-aminopent-4-ynoate
CID 56982899

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 2-acetyloxybutanoate?
The IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 2-acetyloxybutanoate (CID 126720891) is (2-methylpropan-2-yl)oxycarbonyl 2-acetyloxybutanoate.
What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyl 2-acetyloxybutanoate?
The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyl 2-acetyloxybutanoate is CCC(OC(C)=O)C(=O)OC(=O)OC(C)(C)C.
What is the InChIKey of (2-methylpropan-2-yl)oxycarbonyl 2-acetyloxybutanoate?
The InChIKey is ZTMKXCISKDDBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-6-8(15-7(2)12)9(13)16-10(14)17-11(3,4)5/h8H,6H2,1-5H3.
What are the key properties of (2-methylpropan-2-yl)oxycarbonyl 2-acetyloxybutanoate?
(2-methylpropan-2-yl)oxycarbonyl 2-acetyloxybutanoate has a molecular weight of 246.26 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxycarbonyl 2-acetyloxybutanoate is sourced from PubChem (CID 126720891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).