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

C8H12O4 — CID 89081136

IUPAC4-methyl-5-(propoxymethyl)-1,3-dioxol-2-one
SMILESCCCOCc1oc(=O)oc1C
InChIInChI=1S/C8H12O4/c1-3-4-10-5-7-6(2)11-8(9)12-7/h3-5H2,1-2H3
InChIKeyVGSFUGBOILOPQU-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.47
Rot. Bonds4

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

4-methyl-5-(propoxymethyl)-1,3-dioxol-2-one (PubChem CID 89081136) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 4-methyl-5-(propoxymethyl)-1,3-dioxol-2-one.

Molecular Properties

Compound Name4-methyl-5-(propoxymethyl)-1,3-dioxol-2-one
PubChem CID89081136
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name4-methyl-5-(propoxymethyl)-1,3-dioxol-2-one
SMILESCCCOCc1oc(=O)oc1C
InChIInChI=1S/C8H12O4/c1-3-4-10-5-7-6(2)11-8(9)12-7/h3-5H2,1-2H3
InChIKeyVGSFUGBOILOPQU-UHFFFAOYSA-N
XLogP1.47
TPSA52.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(propoxymethyl)-1,3-dioxol-2-one?
The IUPAC name of 4-methyl-5-(propoxymethyl)-1,3-dioxol-2-one (CID 89081136) is 4-methyl-5-(propoxymethyl)-1,3-dioxol-2-one.
What is the SMILES notation for 4-methyl-5-(propoxymethyl)-1,3-dioxol-2-one?
The canonical SMILES for 4-methyl-5-(propoxymethyl)-1,3-dioxol-2-one is CCCOCc1oc(=O)oc1C.
What is the InChIKey of 4-methyl-5-(propoxymethyl)-1,3-dioxol-2-one?
The InChIKey is VGSFUGBOILOPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-4-10-5-7-6(2)11-8(9)12-7/h3-5H2,1-2H3.
What are the key properties of 4-methyl-5-(propoxymethyl)-1,3-dioxol-2-one?
4-methyl-5-(propoxymethyl)-1,3-dioxol-2-one has a molecular weight of 172.18 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(propoxymethyl)-1,3-dioxol-2-one is sourced from PubChem (CID 89081136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).