4-(hydroxymethoxymethyl)-5-methyl-1,3-dioxol-2-one

C6H8O5 — CID 89359869

IUPAC4-(hydroxymethoxymethyl)-5-methyl-1,3-dioxol-2-one
SMILESCc1oc(=O)oc1COCO
InChIInChI=1S/C6H8O5/c1-4-5(2-9-3-7)11-6(8)10-4/h7H,2-3H2,1H3
InChIKeyKLJYUNJXIWFRBY-UHFFFAOYSA-N
MW160.12 g/mol
LogP0.01
Rot. Bonds3

About 4-(hydroxymethoxymethyl)-5-methyl-1,3-dioxol-2-one

4-(hydroxymethoxymethyl)-5-methyl-1,3-dioxol-2-one (PubChem CID 89359869) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is 4-(hydroxymethoxymethyl)-5-methyl-1,3-dioxol-2-one.

Molecular Properties

Compound Name4-(hydroxymethoxymethyl)-5-methyl-1,3-dioxol-2-one
PubChem CID89359869
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name4-(hydroxymethoxymethyl)-5-methyl-1,3-dioxol-2-one
SMILESCc1oc(=O)oc1COCO
InChIInChI=1S/C6H8O5/c1-4-5(2-9-3-7)11-6(8)10-4/h7H,2-3H2,1H3
InChIKeyKLJYUNJXIWFRBY-UHFFFAOYSA-N
XLogP0.01
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(hydroxymethoxymethyl)-5-methyl-1,3-dioxol-2-one?
The IUPAC name of 4-(hydroxymethoxymethyl)-5-methyl-1,3-dioxol-2-one (CID 89359869) is 4-(hydroxymethoxymethyl)-5-methyl-1,3-dioxol-2-one.
What is the SMILES notation for 4-(hydroxymethoxymethyl)-5-methyl-1,3-dioxol-2-one?
The canonical SMILES for 4-(hydroxymethoxymethyl)-5-methyl-1,3-dioxol-2-one is Cc1oc(=O)oc1COCO.
What is the InChIKey of 4-(hydroxymethoxymethyl)-5-methyl-1,3-dioxol-2-one?
The InChIKey is KLJYUNJXIWFRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O5/c1-4-5(2-9-3-7)11-6(8)10-4/h7H,2-3H2,1H3.
What are the key properties of 4-(hydroxymethoxymethyl)-5-methyl-1,3-dioxol-2-one?
4-(hydroxymethoxymethyl)-5-methyl-1,3-dioxol-2-one has a molecular weight of 160.12 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethoxymethyl)-5-methyl-1,3-dioxol-2-one is sourced from PubChem (CID 89359869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).