[3-formyloxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate

C12H19BrO6 — CID 123894147

IUPAC[3-formyloxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate
SMILESCC(COC=O)(COC(=O)C(C)(C)Br)OCCC=O
InChIInChI=1S/C12H19BrO6/c1-11(2,13)10(16)18-8-12(3,7-17-9-15)19-6-4-5-14/h5,9H,4,6-8H2,1-3H3
InChIKeyPXONUJVUUYOOJS-UHFFFAOYSA-N
MW339.18 g/mol
LogP1.24
Rot. Bonds10

About [3-formyloxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate

[3-formyloxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate (PubChem CID 123894147) has the molecular formula C12H19BrO6 and a molecular weight of 339.18 g/mol. Its IUPAC name is [3-formyloxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name[3-formyloxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate
PubChem CID123894147
Molecular FormulaC12H19BrO6
Molecular Weight339.18 g/mol
Exact Mass338.04
IUPAC Name[3-formyloxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate
SMILESCC(COC=O)(COC(=O)C(C)(C)Br)OCCC=O
InChIInChI=1S/C12H19BrO6/c1-11(2,13)10(16)18-8-12(3,7-17-9-15)19-6-4-5-14/h5,9H,4,6-8H2,1-3H3
InChIKeyPXONUJVUUYOOJS-UHFFFAOYSA-N
XLogP1.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-formyloxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate?
The IUPAC name of [3-formyloxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate (CID 123894147) is [3-formyloxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate.
What is the SMILES notation for [3-formyloxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate?
The canonical SMILES for [3-formyloxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate is CC(COC=O)(COC(=O)C(C)(C)Br)OCCC=O.
What is the InChIKey of [3-formyloxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate?
The InChIKey is PXONUJVUUYOOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO6/c1-11(2,13)10(16)18-8-12(3,7-17-9-15)19-6-4-5-14/h5,9H,4,6-8H2,1-3H3.
What are the key properties of [3-formyloxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate?
[3-formyloxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate has a molecular weight of 339.18 g/mol, XLogP of 1.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-formyloxy-2-methyl-2-(3-oxopropoxy)propyl] 2-bromo-2-methylpropanoate is sourced from PubChem (CID 123894147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).