3-(3-oxobutanoyloxy)butyl 3-oxobutanoate

C12H18O6 — CID 15712823

IUPAC3-(3-oxobutanoyloxy)butyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCC(C)OC(=O)CC(C)=O
InChIInChI=1S/C12H18O6/c1-8(13)6-11(15)17-5-4-10(3)18-12(16)7-9(2)14/h10H,4-7H2,1-3H3
InChIKeyMDOKNTXSIGQKCJ-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.81
Rot. Bonds8

About 3-(3-oxobutanoyloxy)butyl 3-oxobutanoate

3-(3-oxobutanoyloxy)butyl 3-oxobutanoate (PubChem CID 15712823) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 3-(3-oxobutanoyloxy)butyl 3-oxobutanoate.

Molecular Properties

Compound Name3-(3-oxobutanoyloxy)butyl 3-oxobutanoate
PubChem CID15712823
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name3-(3-oxobutanoyloxy)butyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCC(C)OC(=O)CC(C)=O
InChIInChI=1S/C12H18O6/c1-8(13)6-11(15)17-5-4-10(3)18-12(16)7-9(2)14/h10H,4-7H2,1-3H3
InChIKeyMDOKNTXSIGQKCJ-UHFFFAOYSA-N
XLogP0.81
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxobutanoyloxy)butyl 3-oxobutanoate?
The IUPAC name of 3-(3-oxobutanoyloxy)butyl 3-oxobutanoate (CID 15712823) is 3-(3-oxobutanoyloxy)butyl 3-oxobutanoate.
What is the SMILES notation for 3-(3-oxobutanoyloxy)butyl 3-oxobutanoate?
The canonical SMILES for 3-(3-oxobutanoyloxy)butyl 3-oxobutanoate is CC(=O)CC(=O)OCCC(C)OC(=O)CC(C)=O.
What is the InChIKey of 3-(3-oxobutanoyloxy)butyl 3-oxobutanoate?
The InChIKey is MDOKNTXSIGQKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-8(13)6-11(15)17-5-4-10(3)18-12(16)7-9(2)14/h10H,4-7H2,1-3H3.
What are the key properties of 3-(3-oxobutanoyloxy)butyl 3-oxobutanoate?
3-(3-oxobutanoyloxy)butyl 3-oxobutanoate has a molecular weight of 258.27 g/mol, XLogP of 0.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxobutanoyloxy)butyl 3-oxobutanoate is sourced from PubChem (CID 15712823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).