5-(3-oxobutanoyloxy)pentyl 3-oxobutanoate

C13H20O6 — CID 23506140

IUPAC5-(3-oxobutanoyloxy)pentyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCCCCOC(=O)CC(C)=O
InChIInChI=1S/C13H20O6/c1-10(14)8-12(16)18-6-4-3-5-7-19-13(17)9-11(2)15/h3-9H2,1-2H3
InChIKeyIVNZWMGUIJADOP-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.20
Rot. Bonds10

About 5-(3-oxobutanoyloxy)pentyl 3-oxobutanoate

5-(3-oxobutanoyloxy)pentyl 3-oxobutanoate (PubChem CID 23506140) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 5-(3-oxobutanoyloxy)pentyl 3-oxobutanoate.

Molecular Properties

Compound Name5-(3-oxobutanoyloxy)pentyl 3-oxobutanoate
PubChem CID23506140
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name5-(3-oxobutanoyloxy)pentyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCCCCOC(=O)CC(C)=O
InChIInChI=1S/C13H20O6/c1-10(14)8-12(16)18-6-4-3-5-7-19-13(17)9-11(2)15/h3-9H2,1-2H3
InChIKeyIVNZWMGUIJADOP-UHFFFAOYSA-N
XLogP1.20
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-oxobutanoyloxy)pentyl 3-oxobutanoate?
The IUPAC name of 5-(3-oxobutanoyloxy)pentyl 3-oxobutanoate (CID 23506140) is 5-(3-oxobutanoyloxy)pentyl 3-oxobutanoate.
What is the SMILES notation for 5-(3-oxobutanoyloxy)pentyl 3-oxobutanoate?
The canonical SMILES for 5-(3-oxobutanoyloxy)pentyl 3-oxobutanoate is CC(=O)CC(=O)OCCCCCOC(=O)CC(C)=O.
What is the InChIKey of 5-(3-oxobutanoyloxy)pentyl 3-oxobutanoate?
The InChIKey is IVNZWMGUIJADOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-10(14)8-12(16)18-6-4-3-5-7-19-13(17)9-11(2)15/h3-9H2,1-2H3.
What are the key properties of 5-(3-oxobutanoyloxy)pentyl 3-oxobutanoate?
5-(3-oxobutanoyloxy)pentyl 3-oxobutanoate has a molecular weight of 272.30 g/mol, XLogP of 1.20, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-oxobutanoyloxy)pentyl 3-oxobutanoate is sourced from PubChem (CID 23506140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).