ethyl 2-(tert-butylperoxymethyl)-3-(diethylamino)propanoate

C14H29NO4 — CID 10492658

IUPACethyl 2-(tert-butylperoxymethyl)-3-(diethylamino)propanoate
SMILESCCOC(=O)C(COOC(C)(C)C)CN(CC)CC
InChIInChI=1S/C14H29NO4/c1-7-15(8-2)10-12(13(16)17-9-3)11-18-19-14(4,5)6/h12H,7-11H2,1-6H3
InChIKeyDIVOREQNWIDJHZ-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.25
Rot. Bonds9

About ethyl 2-(tert-butylperoxymethyl)-3-(diethylamino)propanoate

ethyl 2-(tert-butylperoxymethyl)-3-(diethylamino)propanoate (PubChem CID 10492658) has the molecular formula C14H29NO4 and a molecular weight of 275.39 g/mol. Its IUPAC name is ethyl 2-(tert-butylperoxymethyl)-3-(diethylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(tert-butylperoxymethyl)-3-(diethylamino)propanoate
PubChem CID10492658
Molecular FormulaC14H29NO4
Molecular Weight275.39 g/mol
Exact Mass275.21
IUPAC Nameethyl 2-(tert-butylperoxymethyl)-3-(diethylamino)propanoate
SMILESCCOC(=O)C(COOC(C)(C)C)CN(CC)CC
InChIInChI=1S/C14H29NO4/c1-7-15(8-2)10-12(13(16)17-9-3)11-18-19-14(4,5)6/h12H,7-11H2,1-6H3
InChIKeyDIVOREQNWIDJHZ-UHFFFAOYSA-N
XLogP2.25
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 2-(tert-butylperoxymethyl)-3-(diethylamino)propanoate?
The IUPAC name of ethyl 2-(tert-butylperoxymethyl)-3-(diethylamino)propanoate (CID 10492658) is ethyl 2-(tert-butylperoxymethyl)-3-(diethylamino)propanoate.
What is the SMILES notation for ethyl 2-(tert-butylperoxymethyl)-3-(diethylamino)propanoate?
The canonical SMILES for ethyl 2-(tert-butylperoxymethyl)-3-(diethylamino)propanoate is CCOC(=O)C(COOC(C)(C)C)CN(CC)CC.
What is the InChIKey of ethyl 2-(tert-butylperoxymethyl)-3-(diethylamino)propanoate?
The InChIKey is DIVOREQNWIDJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO4/c1-7-15(8-2)10-12(13(16)17-9-3)11-18-19-14(4,5)6/h12H,7-11H2,1-6H3.
What are the key properties of ethyl 2-(tert-butylperoxymethyl)-3-(diethylamino)propanoate?
ethyl 2-(tert-butylperoxymethyl)-3-(diethylamino)propanoate has a molecular weight of 275.39 g/mol, XLogP of 2.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(tert-butylperoxymethyl)-3-(diethylamino)propanoate is sourced from PubChem (CID 10492658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).