[[5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]-(2-methoxyethoxy)methyl] acetate

C10H13BrO7 — CID 19611271

IUPAC[[5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]-(2-methoxyethoxy)methyl] acetate
SMILESCOCCOC(OC(C)=O)c1oc(=O)oc1CBr
InChIInChI=1S/C10H13BrO7/c1-6(12)16-9(15-4-3-14-2)8-7(5-11)17-10(13)18-8/h9H,3-5H2,1-2H3
InChIKeyFRSSVPUMLFRMKG-UHFFFAOYSA-N
MW325.11 g/mol
LogP1.35
Rot. Bonds7

About [[5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]-(2-methoxyethoxy)methyl] acetate

[[5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]-(2-methoxyethoxy)methyl] acetate (PubChem CID 19611271) has the molecular formula C10H13BrO7 and a molecular weight of 325.11 g/mol. Its IUPAC name is [[5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]-(2-methoxyethoxy)methyl] acetate.

Molecular Properties

Compound Name[[5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]-(2-methoxyethoxy)methyl] acetate
PubChem CID19611271
Molecular FormulaC10H13BrO7
Molecular Weight325.11 g/mol
Exact Mass323.98
IUPAC Name[[5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]-(2-methoxyethoxy)methyl] acetate
SMILESCOCCOC(OC(C)=O)c1oc(=O)oc1CBr
InChIInChI=1S/C10H13BrO7/c1-6(12)16-9(15-4-3-14-2)8-7(5-11)17-10(13)18-8/h9H,3-5H2,1-2H3
InChIKeyFRSSVPUMLFRMKG-UHFFFAOYSA-N
XLogP1.35
TPSA88.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.11
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]-(2-methoxyethoxy)methyl] acetate?
The IUPAC name of [[5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]-(2-methoxyethoxy)methyl] acetate (CID 19611271) is [[5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]-(2-methoxyethoxy)methyl] acetate.
What is the SMILES notation for [[5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]-(2-methoxyethoxy)methyl] acetate?
The canonical SMILES for [[5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]-(2-methoxyethoxy)methyl] acetate is COCCOC(OC(C)=O)c1oc(=O)oc1CBr.
What is the InChIKey of [[5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]-(2-methoxyethoxy)methyl] acetate?
The InChIKey is FRSSVPUMLFRMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO7/c1-6(12)16-9(15-4-3-14-2)8-7(5-11)17-10(13)18-8/h9H,3-5H2,1-2H3.
What are the key properties of [[5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]-(2-methoxyethoxy)methyl] acetate?
[[5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]-(2-methoxyethoxy)methyl] acetate has a molecular weight of 325.11 g/mol, XLogP of 1.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]-(2-methoxyethoxy)methyl] acetate is sourced from PubChem (CID 19611271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).