4,5,8,9-tetrahydro-1,3-dioxonin-2-one

C7H10O3 — CID 150322809

IUPAC4,5,8,9-tetrahydro-1,3-dioxonin-2-one
SMILESO=C1OCCC=CCCO1
InChIInChI=1S/C7H10O3/c8-7-9-5-3-1-2-4-6-10-7/h1-2H,3-6H2
InChIKeyGNZOUCGRZQZGGT-UHFFFAOYSA-N
MW142.15 g/mol
LogP1.49
Rot. Bonds

About 4,5,8,9-tetrahydro-1,3-dioxonin-2-one

4,5,8,9-tetrahydro-1,3-dioxonin-2-one (PubChem CID 150322809) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 4,5,8,9-tetrahydro-1,3-dioxonin-2-one.

Molecular Properties

Compound Name4,5,8,9-tetrahydro-1,3-dioxonin-2-one
PubChem CID150322809
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name4,5,8,9-tetrahydro-1,3-dioxonin-2-one
SMILESO=C1OCCC=CCCO1
InChIInChI=1S/C7H10O3/c8-7-9-5-3-1-2-4-6-10-7/h1-2H,3-6H2
InChIKeyGNZOUCGRZQZGGT-UHFFFAOYSA-N
XLogP1.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5,8,9-tetrahydro-1,3-dioxonin-2-one?
The IUPAC name of 4,5,8,9-tetrahydro-1,3-dioxonin-2-one (CID 150322809) is 4,5,8,9-tetrahydro-1,3-dioxonin-2-one.
What is the SMILES notation for 4,5,8,9-tetrahydro-1,3-dioxonin-2-one?
The canonical SMILES for 4,5,8,9-tetrahydro-1,3-dioxonin-2-one is O=C1OCCC=CCCO1.
What is the InChIKey of 4,5,8,9-tetrahydro-1,3-dioxonin-2-one?
The InChIKey is GNZOUCGRZQZGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c8-7-9-5-3-1-2-4-6-10-7/h1-2H,3-6H2.
What are the key properties of 4,5,8,9-tetrahydro-1,3-dioxonin-2-one?
4,5,8,9-tetrahydro-1,3-dioxonin-2-one has a molecular weight of 142.15 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,8,9-tetrahydro-1,3-dioxonin-2-one is sourced from PubChem (CID 150322809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).