methanol;oxane-2,6-dione

C6H10O4 — CID 175106856

IUPACmethanol;oxane-2,6-dione
SMILESCO.O=C1CCCC(=O)O1
InChIInChI=1S/C5H6O3.CH4O/c6-4-2-1-3-5(7)8-4;1-2/h1-3H2;2H,1H3
InChIKeyBXNWRBFCWQBYMX-UHFFFAOYSA-N
MW146.14 g/mol
LogP-0.15
Rot. Bonds

About methanol;oxane-2,6-dione

methanol;oxane-2,6-dione (PubChem CID 175106856) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is methanol;oxane-2,6-dione.

Molecular Properties

Compound Namemethanol;oxane-2,6-dione
PubChem CID175106856
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Namemethanol;oxane-2,6-dione
SMILESCO.O=C1CCCC(=O)O1
InChIInChI=1S/C5H6O3.CH4O/c6-4-2-1-3-5(7)8-4;1-2/h1-3H2;2H,1H3
InChIKeyBXNWRBFCWQBYMX-UHFFFAOYSA-N
XLogP-0.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanol;oxane-2,6-dione?
The IUPAC name of methanol;oxane-2,6-dione (CID 175106856) is methanol;oxane-2,6-dione.
What is the SMILES notation for methanol;oxane-2,6-dione?
The canonical SMILES for methanol;oxane-2,6-dione is CO.O=C1CCCC(=O)O1.
What is the InChIKey of methanol;oxane-2,6-dione?
The InChIKey is BXNWRBFCWQBYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3.CH4O/c6-4-2-1-3-5(7)8-4;1-2/h1-3H2;2H,1H3.
What are the key properties of methanol;oxane-2,6-dione?
methanol;oxane-2,6-dione has a molecular weight of 146.14 g/mol, XLogP of -0.15, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;oxane-2,6-dione is sourced from PubChem (CID 175106856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).