3-(3-oxobutyl)-1,4-dioxane-2,5-dione

C8H10O5 — CID 58083912

IUPAC3-(3-oxobutyl)-1,4-dioxane-2,5-dione
SMILESCC(=O)CCC1OC(=O)COC1=O
InChIInChI=1S/C8H10O5/c1-5(9)2-3-6-8(11)12-4-7(10)13-6/h6H,2-4H2,1H3
InChIKeyINBWEONNDMBWQD-UHFFFAOYSA-N
MW186.16 g/mol
LogP-0.18
Rot. Bonds3

About 3-(3-oxobutyl)-1,4-dioxane-2,5-dione

3-(3-oxobutyl)-1,4-dioxane-2,5-dione (PubChem CID 58083912) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is 3-(3-oxobutyl)-1,4-dioxane-2,5-dione.

Molecular Properties

Compound Name3-(3-oxobutyl)-1,4-dioxane-2,5-dione
PubChem CID58083912
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name3-(3-oxobutyl)-1,4-dioxane-2,5-dione
SMILESCC(=O)CCC1OC(=O)COC1=O
InChIInChI=1S/C8H10O5/c1-5(9)2-3-6-8(11)12-4-7(10)13-6/h6H,2-4H2,1H3
InChIKeyINBWEONNDMBWQD-UHFFFAOYSA-N
XLogP-0.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxobutyl)-1,4-dioxane-2,5-dione?
The IUPAC name of 3-(3-oxobutyl)-1,4-dioxane-2,5-dione (CID 58083912) is 3-(3-oxobutyl)-1,4-dioxane-2,5-dione.
What is the SMILES notation for 3-(3-oxobutyl)-1,4-dioxane-2,5-dione?
The canonical SMILES for 3-(3-oxobutyl)-1,4-dioxane-2,5-dione is CC(=O)CCC1OC(=O)COC1=O.
What is the InChIKey of 3-(3-oxobutyl)-1,4-dioxane-2,5-dione?
The InChIKey is INBWEONNDMBWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c1-5(9)2-3-6-8(11)12-4-7(10)13-6/h6H,2-4H2,1H3.
What are the key properties of 3-(3-oxobutyl)-1,4-dioxane-2,5-dione?
3-(3-oxobutyl)-1,4-dioxane-2,5-dione has a molecular weight of 186.16 g/mol, XLogP of -0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxobutyl)-1,4-dioxane-2,5-dione is sourced from PubChem (CID 58083912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).