4-(dimethoxymethyl)-2,2-dimethyloxolan-3-one

C9H16O4 — CID 130646688

IUPAC4-(dimethoxymethyl)-2,2-dimethyloxolan-3-one
SMILESCOC(OC)C1COC(C)(C)C1=O
InChIInChI=1S/C9H16O4/c1-9(2)7(10)6(5-13-9)8(11-3)12-4/h6,8H,5H2,1-4H3
InChIKeyQJIIYXGBVGSFDP-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.60
Rot. Bonds3

About 4-(dimethoxymethyl)-2,2-dimethyloxolan-3-one

4-(dimethoxymethyl)-2,2-dimethyloxolan-3-one (PubChem CID 130646688) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 4-(dimethoxymethyl)-2,2-dimethyloxolan-3-one.

Molecular Properties

Compound Name4-(dimethoxymethyl)-2,2-dimethyloxolan-3-one
PubChem CID130646688
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name4-(dimethoxymethyl)-2,2-dimethyloxolan-3-one
SMILESCOC(OC)C1COC(C)(C)C1=O
InChIInChI=1S/C9H16O4/c1-9(2)7(10)6(5-13-9)8(11-3)12-4/h6,8H,5H2,1-4H3
InChIKeyQJIIYXGBVGSFDP-UHFFFAOYSA-N
XLogP0.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethoxymethyl)-2,2-dimethyloxolan-3-one?
The IUPAC name of 4-(dimethoxymethyl)-2,2-dimethyloxolan-3-one (CID 130646688) is 4-(dimethoxymethyl)-2,2-dimethyloxolan-3-one.
What is the SMILES notation for 4-(dimethoxymethyl)-2,2-dimethyloxolan-3-one?
The canonical SMILES for 4-(dimethoxymethyl)-2,2-dimethyloxolan-3-one is COC(OC)C1COC(C)(C)C1=O.
What is the InChIKey of 4-(dimethoxymethyl)-2,2-dimethyloxolan-3-one?
The InChIKey is QJIIYXGBVGSFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-9(2)7(10)6(5-13-9)8(11-3)12-4/h6,8H,5H2,1-4H3.
What are the key properties of 4-(dimethoxymethyl)-2,2-dimethyloxolan-3-one?
4-(dimethoxymethyl)-2,2-dimethyloxolan-3-one has a molecular weight of 188.22 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethoxymethyl)-2,2-dimethyloxolan-3-one is sourced from PubChem (CID 130646688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).