[2-(2-methylprop-2-enylperoxymethyl)-3-oxo-3-prop-1-en-2-yloxypropyl] 2,2-dimethylbutanoate

C17H28O6 — CID 59270009

IUPAC[2-(2-methylprop-2-enylperoxymethyl)-3-oxo-3-prop-1-en-2-yloxypropyl] 2,2-dimethylbutanoate
SMILESC=C(C)COOCC(COC(=O)C(C)(C)CC)C(=O)OC(=C)C
InChIInChI=1S/C17H28O6/c1-8-17(6,7)16(19)20-10-14(15(18)23-13(4)5)11-22-21-9-12(2)3/h14H,2,4,8-11H2,1,3,5-7H3
InChIKeyVNASPDVXDJSGCV-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.18
Rot. Bonds11

About [2-(2-methylprop-2-enylperoxymethyl)-3-oxo-3-prop-1-en-2-yloxypropyl] 2,2-dimethylbutanoate

[2-(2-methylprop-2-enylperoxymethyl)-3-oxo-3-prop-1-en-2-yloxypropyl] 2,2-dimethylbutanoate (PubChem CID 59270009) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is [2-(2-methylprop-2-enylperoxymethyl)-3-oxo-3-prop-1-en-2-yloxypropyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-(2-methylprop-2-enylperoxymethyl)-3-oxo-3-prop-1-en-2-yloxypropyl] 2,2-dimethylbutanoate
PubChem CID59270009
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name[2-(2-methylprop-2-enylperoxymethyl)-3-oxo-3-prop-1-en-2-yloxypropyl] 2,2-dimethylbutanoate
SMILESC=C(C)COOCC(COC(=O)C(C)(C)CC)C(=O)OC(=C)C
InChIInChI=1S/C17H28O6/c1-8-17(6,7)16(19)20-10-14(15(18)23-13(4)5)11-22-21-9-12(2)3/h14H,2,4,8-11H2,1,3,5-7H3
InChIKeyVNASPDVXDJSGCV-UHFFFAOYSA-N
XLogP3.18
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylprop-2-enylperoxymethyl)-3-oxo-3-prop-1-en-2-yloxypropyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-(2-methylprop-2-enylperoxymethyl)-3-oxo-3-prop-1-en-2-yloxypropyl] 2,2-dimethylbutanoate (CID 59270009) is [2-(2-methylprop-2-enylperoxymethyl)-3-oxo-3-prop-1-en-2-yloxypropyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-(2-methylprop-2-enylperoxymethyl)-3-oxo-3-prop-1-en-2-yloxypropyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-(2-methylprop-2-enylperoxymethyl)-3-oxo-3-prop-1-en-2-yloxypropyl] 2,2-dimethylbutanoate is C=C(C)COOCC(COC(=O)C(C)(C)CC)C(=O)OC(=C)C.
What is the InChIKey of [2-(2-methylprop-2-enylperoxymethyl)-3-oxo-3-prop-1-en-2-yloxypropyl] 2,2-dimethylbutanoate?
The InChIKey is VNASPDVXDJSGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6/c1-8-17(6,7)16(19)20-10-14(15(18)23-13(4)5)11-22-21-9-12(2)3/h14H,2,4,8-11H2,1,3,5-7H3.
What are the key properties of [2-(2-methylprop-2-enylperoxymethyl)-3-oxo-3-prop-1-en-2-yloxypropyl] 2,2-dimethylbutanoate?
[2-(2-methylprop-2-enylperoxymethyl)-3-oxo-3-prop-1-en-2-yloxypropyl] 2,2-dimethylbutanoate has a molecular weight of 328.41 g/mol, XLogP of 3.18, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylprop-2-enylperoxymethyl)-3-oxo-3-prop-1-en-2-yloxypropyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59270009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).