3-[3-[3-(2-oxobutanoyloxy)propoxy]propoxy]propyl 2-oxobutanoate

C17H28O8 — CID 57014089

IUPAC3-[3-[3-(2-oxobutanoyloxy)propoxy]propoxy]propyl 2-oxobutanoate
SMILESCCC(=O)C(=O)OCCCOCCCOCCCOC(=O)C(=O)CC
InChIInChI=1S/C17H28O8/c1-3-14(18)16(20)24-12-6-10-22-8-5-9-23-11-7-13-25-17(21)15(19)4-2/h3-13H2,1-2H3
InChIKeyUWZIHXDKCMIDAU-UHFFFAOYSA-N
MW360.40 g/mol
LogP1.23
Rot. Bonds16

About 3-[3-[3-(2-oxobutanoyloxy)propoxy]propoxy]propyl 2-oxobutanoate

3-[3-[3-(2-oxobutanoyloxy)propoxy]propoxy]propyl 2-oxobutanoate (PubChem CID 57014089) has the molecular formula C17H28O8 and a molecular weight of 360.40 g/mol. Its IUPAC name is 3-[3-[3-(2-oxobutanoyloxy)propoxy]propoxy]propyl 2-oxobutanoate.

Molecular Properties

Compound Name3-[3-[3-(2-oxobutanoyloxy)propoxy]propoxy]propyl 2-oxobutanoate
PubChem CID57014089
Molecular FormulaC17H28O8
Molecular Weight360.40 g/mol
Exact Mass360.18
IUPAC Name3-[3-[3-(2-oxobutanoyloxy)propoxy]propoxy]propyl 2-oxobutanoate
SMILESCCC(=O)C(=O)OCCCOCCCOCCCOC(=O)C(=O)CC
InChIInChI=1S/C17H28O8/c1-3-14(18)16(20)24-12-6-10-22-8-5-9-23-11-7-13-25-17(21)15(19)4-2/h3-13H2,1-2H3
InChIKeyUWZIHXDKCMIDAU-UHFFFAOYSA-N
XLogP1.23
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[3-[3-(2-oxobutanoyloxy)propoxy]propoxy]propyl 2-oxobutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(2-oxobutanoyloxy)propoxy]propoxy]propyl 2-oxobutanoate?
The IUPAC name of 3-[3-[3-(2-oxobutanoyloxy)propoxy]propoxy]propyl 2-oxobutanoate (CID 57014089) is 3-[3-[3-(2-oxobutanoyloxy)propoxy]propoxy]propyl 2-oxobutanoate.
What is the SMILES notation for 3-[3-[3-(2-oxobutanoyloxy)propoxy]propoxy]propyl 2-oxobutanoate?
The canonical SMILES for 3-[3-[3-(2-oxobutanoyloxy)propoxy]propoxy]propyl 2-oxobutanoate is CCC(=O)C(=O)OCCCOCCCOCCCOC(=O)C(=O)CC.
What is the InChIKey of 3-[3-[3-(2-oxobutanoyloxy)propoxy]propoxy]propyl 2-oxobutanoate?
The InChIKey is UWZIHXDKCMIDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O8/c1-3-14(18)16(20)24-12-6-10-22-8-5-9-23-11-7-13-25-17(21)15(19)4-2/h3-13H2,1-2H3.
What are the key properties of 3-[3-[3-(2-oxobutanoyloxy)propoxy]propoxy]propyl 2-oxobutanoate?
3-[3-[3-(2-oxobutanoyloxy)propoxy]propoxy]propyl 2-oxobutanoate has a molecular weight of 360.40 g/mol, XLogP of 1.23, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(2-oxobutanoyloxy)propoxy]propoxy]propyl 2-oxobutanoate is sourced from PubChem (CID 57014089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).