oxane-2,6-dione;oxolan-2-one

C9H12O5 — CID 87464853

IUPACoxane-2,6-dione;oxolan-2-one
SMILESO=C1CCCC(=O)O1.O=C1CCCO1
InChIInChI=1S/C5H6O3.C4H6O2/c6-4-2-1-3-5(7)8-4;5-4-2-1-3-6-4/h1-3H2;1-3H2
InChIKeyZZIHEEFEOWOJCD-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.56
Rot. Bonds

About oxane-2,6-dione;oxolan-2-one

oxane-2,6-dione;oxolan-2-one (PubChem CID 87464853) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is oxane-2,6-dione;oxolan-2-one.

Molecular Properties

Compound Nameoxane-2,6-dione;oxolan-2-one
PubChem CID87464853
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Nameoxane-2,6-dione;oxolan-2-one
SMILESO=C1CCCC(=O)O1.O=C1CCCO1
InChIInChI=1S/C5H6O3.C4H6O2/c6-4-2-1-3-5(7)8-4;5-4-2-1-3-6-4/h1-3H2;1-3H2
InChIKeyZZIHEEFEOWOJCD-UHFFFAOYSA-N
XLogP0.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Methyloxolan-2-one;oxan-2-one
CID 19865139
Oxan-2-one;oxolan-2-one
CID 67894144
Methyl acetate;oxan-2-one
CID 69225633
Oxane-2,6-dione;oxolane-2,5-dione
CID 88667859
Ethane;oxan-2-one;oxolan-2-one
CID 157382783
Oxane-2,6-dione;bis(oxolane-2,5-dione)
CID 157499279
Ethane;oxan-2-one;oxolan-2-one
CID 158025685
Oxane-2,6-dione;pentanedial
CID 159123357
Oxan-2-one;oxetan-2-one;oxolan-2-one
CID 161330986
Oxan-2-one;oxolane
CID 175239031

Frequently Asked Questions

What is the IUPAC name of oxane-2,6-dione;oxolan-2-one?
The IUPAC name of oxane-2,6-dione;oxolan-2-one (CID 87464853) is oxane-2,6-dione;oxolan-2-one.
What is the SMILES notation for oxane-2,6-dione;oxolan-2-one?
The canonical SMILES for oxane-2,6-dione;oxolan-2-one is O=C1CCCC(=O)O1.O=C1CCCO1.
What is the InChIKey of oxane-2,6-dione;oxolan-2-one?
The InChIKey is ZZIHEEFEOWOJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3.C4H6O2/c6-4-2-1-3-5(7)8-4;5-4-2-1-3-6-4/h1-3H2;1-3H2.
What are the key properties of oxane-2,6-dione;oxolan-2-one?
oxane-2,6-dione;oxolan-2-one has a molecular weight of 200.19 g/mol, XLogP of 0.56, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxane-2,6-dione;oxolan-2-one is sourced from PubChem (CID 87464853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).