1-(5-oxooxolan-2-yl)butane-1,2-dione

C8H10O4 — CID 70632425

IUPAC1-(5-oxooxolan-2-yl)butane-1,2-dione
SMILESCCC(=O)C(=O)C1CCC(=O)O1
InChIInChI=1S/C8H10O4/c1-2-5(9)8(11)6-3-4-7(10)12-6/h6H,2-4H2,1H3
InChIKeyVYEIPBAVBZUWQB-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.24
Rot. Bonds3

About 1-(5-oxooxolan-2-yl)butane-1,2-dione

1-(5-oxooxolan-2-yl)butane-1,2-dione (PubChem CID 70632425) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 1-(5-oxooxolan-2-yl)butane-1,2-dione.

Molecular Properties

Compound Name1-(5-oxooxolan-2-yl)butane-1,2-dione
PubChem CID70632425
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name1-(5-oxooxolan-2-yl)butane-1,2-dione
SMILESCCC(=O)C(=O)C1CCC(=O)O1
InChIInChI=1S/C8H10O4/c1-2-5(9)8(11)6-3-4-7(10)12-6/h6H,2-4H2,1H3
InChIKeyVYEIPBAVBZUWQB-UHFFFAOYSA-N
XLogP0.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-oxooxolan-2-yl)butane-1,2-dione?
The IUPAC name of 1-(5-oxooxolan-2-yl)butane-1,2-dione (CID 70632425) is 1-(5-oxooxolan-2-yl)butane-1,2-dione.
What is the SMILES notation for 1-(5-oxooxolan-2-yl)butane-1,2-dione?
The canonical SMILES for 1-(5-oxooxolan-2-yl)butane-1,2-dione is CCC(=O)C(=O)C1CCC(=O)O1.
What is the InChIKey of 1-(5-oxooxolan-2-yl)butane-1,2-dione?
The InChIKey is VYEIPBAVBZUWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-2-5(9)8(11)6-3-4-7(10)12-6/h6H,2-4H2,1H3.
What are the key properties of 1-(5-oxooxolan-2-yl)butane-1,2-dione?
1-(5-oxooxolan-2-yl)butane-1,2-dione has a molecular weight of 170.16 g/mol, XLogP of 0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxooxolan-2-yl)butane-1,2-dione is sourced from PubChem (CID 70632425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).