4-hydroxy-4-methyloxane-2,6-dione

C6H8O4 — CID 5239430

IUPAC4-hydroxy-4-methyloxane-2,6-dione
SMILESCC1(O)CC(=O)OC(=O)C1
InChIInChI=1S/C6H8O4/c1-6(9)2-4(7)10-5(8)3-6/h9H,2-3H2,1H3
InChIKeyUWOCHZAKVUAJQJ-UHFFFAOYSA-N
MW144.13 g/mol
LogP-0.40
Rot. Bonds

About 4-hydroxy-4-methyloxane-2,6-dione

4-hydroxy-4-methyloxane-2,6-dione (PubChem CID 5239430) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 4-hydroxy-4-methyloxane-2,6-dione.

Molecular Properties

Compound Name4-hydroxy-4-methyloxane-2,6-dione
PubChem CID5239430
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name4-hydroxy-4-methyloxane-2,6-dione
SMILESCC1(O)CC(=O)OC(=O)C1
InChIInChI=1S/C6H8O4/c1-6(9)2-4(7)10-5(8)3-6/h9H,2-3H2,1H3
InChIKeyUWOCHZAKVUAJQJ-UHFFFAOYSA-N
XLogP-0.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.40
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 4-hydroxy-4-methyloxane-2,6-dione?
The IUPAC name of 4-hydroxy-4-methyloxane-2,6-dione (CID 5239430) is 4-hydroxy-4-methyloxane-2,6-dione.
What is the SMILES notation for 4-hydroxy-4-methyloxane-2,6-dione?
The canonical SMILES for 4-hydroxy-4-methyloxane-2,6-dione is CC1(O)CC(=O)OC(=O)C1.
What is the InChIKey of 4-hydroxy-4-methyloxane-2,6-dione?
The InChIKey is UWOCHZAKVUAJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c1-6(9)2-4(7)10-5(8)3-6/h9H,2-3H2,1H3.
What are the key properties of 4-hydroxy-4-methyloxane-2,6-dione?
4-hydroxy-4-methyloxane-2,6-dione has a molecular weight of 144.13 g/mol, XLogP of -0.40, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-methyloxane-2,6-dione is sourced from PubChem (CID 5239430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).