methyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate

C13H20O7 — CID 58092548

IUPACmethyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate
SMILESCOC(=O)C[C@@H](C)OC(=O)C[C@@H](C)OC(=O)CC(C)=O
InChIInChI=1S/C13H20O7/c1-8(14)5-12(16)19-10(3)7-13(17)20-9(2)6-11(15)18-4/h9-10H,5-7H2,1-4H3/t9-,10-/m1/s1
InChIKeyXGWAHNOCFWXTGK-NXEZZACHSA-N
MW288.30 g/mol
LogP0.78
Rot. Bonds8

About methyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate

methyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate (PubChem CID 58092548) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate
PubChem CID58092548
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Namemethyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate
SMILESCOC(=O)C[C@@H](C)OC(=O)C[C@@H](C)OC(=O)CC(C)=O
InChIInChI=1S/C13H20O7/c1-8(14)5-12(16)19-10(3)7-13(17)20-9(2)6-11(15)18-4/h9-10H,5-7H2,1-4H3/t9-,10-/m1/s1
InChIKeyXGWAHNOCFWXTGK-NXEZZACHSA-N
XLogP0.78
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate?
The IUPAC name of methyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate (CID 58092548) is methyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate.
What is the SMILES notation for methyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate?
The canonical SMILES for methyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate is COC(=O)C[C@@H](C)OC(=O)C[C@@H](C)OC(=O)CC(C)=O.
What is the InChIKey of methyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate?
The InChIKey is XGWAHNOCFWXTGK-NXEZZACHSA-N. The full InChI is InChI=1S/C13H20O7/c1-8(14)5-12(16)19-10(3)7-13(17)20-9(2)6-11(15)18-4/h9-10H,5-7H2,1-4H3/t9-,10-/m1/s1.
What are the key properties of methyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate?
methyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate has a molecular weight of 288.30 g/mol, XLogP of 0.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate is sourced from PubChem (CID 58092548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).