1-ethoxyethyl 2-methylpent-2-eneperoxoate

C10H18O4 — CID 173247823

IUPAC1-ethoxyethyl 2-methylpent-2-eneperoxoate
SMILESCCC=C(C)C(=O)OOC(C)OCC
InChIInChI=1S/C10H18O4/c1-5-7-8(3)10(11)14-13-9(4)12-6-2/h7,9H,5-6H2,1-4H3
InChIKeyJNXVOLHJEVORMK-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.20
Rot. Bonds6

About 1-ethoxyethyl 2-methylpent-2-eneperoxoate

1-ethoxyethyl 2-methylpent-2-eneperoxoate (PubChem CID 173247823) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1-ethoxyethyl 2-methylpent-2-eneperoxoate.

Molecular Properties

Compound Name1-ethoxyethyl 2-methylpent-2-eneperoxoate
PubChem CID173247823
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name1-ethoxyethyl 2-methylpent-2-eneperoxoate
SMILESCCC=C(C)C(=O)OOC(C)OCC
InChIInChI=1S/C10H18O4/c1-5-7-8(3)10(11)14-13-9(4)12-6-2/h7,9H,5-6H2,1-4H3
InChIKeyJNXVOLHJEVORMK-UHFFFAOYSA-N
XLogP2.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-ethoxyethyl 2-methylpent-2-eneperoxoate?
The IUPAC name of 1-ethoxyethyl 2-methylpent-2-eneperoxoate (CID 173247823) is 1-ethoxyethyl 2-methylpent-2-eneperoxoate.
What is the SMILES notation for 1-ethoxyethyl 2-methylpent-2-eneperoxoate?
The canonical SMILES for 1-ethoxyethyl 2-methylpent-2-eneperoxoate is CCC=C(C)C(=O)OOC(C)OCC.
What is the InChIKey of 1-ethoxyethyl 2-methylpent-2-eneperoxoate?
The InChIKey is JNXVOLHJEVORMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-5-7-8(3)10(11)14-13-9(4)12-6-2/h7,9H,5-6H2,1-4H3.
What are the key properties of 1-ethoxyethyl 2-methylpent-2-eneperoxoate?
1-ethoxyethyl 2-methylpent-2-eneperoxoate has a molecular weight of 202.25 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 2-methylpent-2-eneperoxoate is sourced from PubChem (CID 173247823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).