1-[2-(2-methylprop-2-enylperoxy)ethyl]-3-(2-methylprop-2-enylperoxymethyl)urea

C12H22N2O5 — CID 20654754

IUPAC1-[2-(2-methylprop-2-enylperoxy)ethyl]-3-(2-methylprop-2-enylperoxymethyl)urea
SMILESC=C(C)COOCCNC(=O)NCOOCC(=C)C
InChIInChI=1S/C12H22N2O5/c1-10(2)7-17-16-6-5-13-12(15)14-9-19-18-8-11(3)4/h1,3,5-9H2,2,4H3,(H2,13,14,15)
InChIKeyLNNFADGDIYJTEV-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.29
Rot. Bonds11

About 1-[2-(2-methylprop-2-enylperoxy)ethyl]-3-(2-methylprop-2-enylperoxymethyl)urea

1-[2-(2-methylprop-2-enylperoxy)ethyl]-3-(2-methylprop-2-enylperoxymethyl)urea (PubChem CID 20654754) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-[2-(2-methylprop-2-enylperoxy)ethyl]-3-(2-methylprop-2-enylperoxymethyl)urea.

Molecular Properties

Compound Name1-[2-(2-methylprop-2-enylperoxy)ethyl]-3-(2-methylprop-2-enylperoxymethyl)urea
PubChem CID20654754
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name1-[2-(2-methylprop-2-enylperoxy)ethyl]-3-(2-methylprop-2-enylperoxymethyl)urea
SMILESC=C(C)COOCCNC(=O)NCOOCC(=C)C
InChIInChI=1S/C12H22N2O5/c1-10(2)7-17-16-6-5-13-12(15)14-9-19-18-8-11(3)4/h1,3,5-9H2,2,4H3,(H2,13,14,15)
InChIKeyLNNFADGDIYJTEV-UHFFFAOYSA-N
XLogP1.29
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 1-[2-(2-methylprop-2-enylperoxy)ethyl]-3-(2-methylprop-2-enylperoxymethyl)urea?
The IUPAC name of 1-[2-(2-methylprop-2-enylperoxy)ethyl]-3-(2-methylprop-2-enylperoxymethyl)urea (CID 20654754) is 1-[2-(2-methylprop-2-enylperoxy)ethyl]-3-(2-methylprop-2-enylperoxymethyl)urea.
What is the SMILES notation for 1-[2-(2-methylprop-2-enylperoxy)ethyl]-3-(2-methylprop-2-enylperoxymethyl)urea?
The canonical SMILES for 1-[2-(2-methylprop-2-enylperoxy)ethyl]-3-(2-methylprop-2-enylperoxymethyl)urea is C=C(C)COOCCNC(=O)NCOOCC(=C)C.
What is the InChIKey of 1-[2-(2-methylprop-2-enylperoxy)ethyl]-3-(2-methylprop-2-enylperoxymethyl)urea?
The InChIKey is LNNFADGDIYJTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-10(2)7-17-16-6-5-13-12(15)14-9-19-18-8-11(3)4/h1,3,5-9H2,2,4H3,(H2,13,14,15).
What are the key properties of 1-[2-(2-methylprop-2-enylperoxy)ethyl]-3-(2-methylprop-2-enylperoxymethyl)urea?
1-[2-(2-methylprop-2-enylperoxy)ethyl]-3-(2-methylprop-2-enylperoxymethyl)urea has a molecular weight of 274.32 g/mol, XLogP of 1.29, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylprop-2-enylperoxy)ethyl]-3-(2-methylprop-2-enylperoxymethyl)urea is sourced from PubChem (CID 20654754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).