3,3-dimethyloxane-2,6-dione;ethanol

C9H16O4 — CID 158820493

IUPAC3,3-dimethyloxane-2,6-dione;ethanol
SMILESCC1(C)CCC(=O)OC1=O.CCO
InChIInChI=1S/C7H10O3.C2H6O/c1-7(2)4-3-5(8)10-6(7)9;1-2-3/h3-4H2,1-2H3;3H,2H2,1H3
InChIKeyIVUQHJAIZMEXOC-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.87
Rot. Bonds

About 3,3-dimethyloxane-2,6-dione;ethanol

3,3-dimethyloxane-2,6-dione;ethanol (PubChem CID 158820493) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3,3-dimethyloxane-2,6-dione;ethanol.

Molecular Properties

Compound Name3,3-dimethyloxane-2,6-dione;ethanol
PubChem CID158820493
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3,3-dimethyloxane-2,6-dione;ethanol
SMILESCC1(C)CCC(=O)OC1=O.CCO
InChIInChI=1S/C7H10O3.C2H6O/c1-7(2)4-3-5(8)10-6(7)9;1-2-3/h3-4H2,1-2H3;3H,2H2,1H3
InChIKeyIVUQHJAIZMEXOC-UHFFFAOYSA-N
XLogP0.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.87
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 3,3-dimethyloxane-2,6-dione;ethanol?
The IUPAC name of 3,3-dimethyloxane-2,6-dione;ethanol (CID 158820493) is 3,3-dimethyloxane-2,6-dione;ethanol.
What is the SMILES notation for 3,3-dimethyloxane-2,6-dione;ethanol?
The canonical SMILES for 3,3-dimethyloxane-2,6-dione;ethanol is CC1(C)CCC(=O)OC1=O.CCO.
What is the InChIKey of 3,3-dimethyloxane-2,6-dione;ethanol?
The InChIKey is IVUQHJAIZMEXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.C2H6O/c1-7(2)4-3-5(8)10-6(7)9;1-2-3/h3-4H2,1-2H3;3H,2H2,1H3.
What are the key properties of 3,3-dimethyloxane-2,6-dione;ethanol?
3,3-dimethyloxane-2,6-dione;ethanol has a molecular weight of 188.22 g/mol, XLogP of 0.87, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyloxane-2,6-dione;ethanol is sourced from PubChem (CID 158820493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).