2-ethoxyethyl 2-methylpent-2-eneperoxoate

C10H18O4 — CID 173004745

IUPAC2-ethoxyethyl 2-methylpent-2-eneperoxoate
SMILESCCC=C(C)C(=O)OOCCOCC
InChIInChI=1S/C10H18O4/c1-4-6-9(3)10(11)14-13-8-7-12-5-2/h6H,4-5,7-8H2,1-3H3
InChIKeyOPIHHUGUNMEQAE-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.85
Rot. Bonds7

About 2-ethoxyethyl 2-methylpent-2-eneperoxoate

2-ethoxyethyl 2-methylpent-2-eneperoxoate (PubChem CID 173004745) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-ethoxyethyl 2-methylpent-2-eneperoxoate.

Molecular Properties

Compound Name2-ethoxyethyl 2-methylpent-2-eneperoxoate
PubChem CID173004745
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name2-ethoxyethyl 2-methylpent-2-eneperoxoate
SMILESCCC=C(C)C(=O)OOCCOCC
InChIInChI=1S/C10H18O4/c1-4-6-9(3)10(11)14-13-8-7-12-5-2/h6H,4-5,7-8H2,1-3H3
InChIKeyOPIHHUGUNMEQAE-UHFFFAOYSA-N
XLogP1.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

3-oxobutanoyl 2-methylpent-2-eneperoxoate
CID 135203619
ethyl (E)-2-methylpent-2-enoate
CID 6436311
carbamoyl 2-methylpent-2-eneperoxoate
CID 173435442
2-hydroxyethyl 2-methylpent-2-enoate
CID 137318053
ethylamino 2-methylpent-2-enoate
CID 123727023
hydroxymethyl (E)-2-methylpent-2-enoate
CID 90459718
2-(2-ethoxyethoxycarbonyl)pent-2-enoic acid
CID 151190328
[2-[(E)-2-methylpent-2-enoyl]peroxy-2-oxoethyl] acetate
CID 87957494
chloromethyl 2-methylpent-2-enoate
CID 174869785
trimethyl-[(E)-2-methylpent-2-enoyl]oxyazanium
CID 87439670
2-(dimethylamino)ethyl 2-methylpent-2-enoate
CID 91329578
(E)-5-(2-ethoxyethoxy)-2-methylpent-2-enamide
CID 87862268

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2-methylpent-2-eneperoxoate?
The IUPAC name of 2-ethoxyethyl 2-methylpent-2-eneperoxoate (CID 173004745) is 2-ethoxyethyl 2-methylpent-2-eneperoxoate.
What is the SMILES notation for 2-ethoxyethyl 2-methylpent-2-eneperoxoate?
The canonical SMILES for 2-ethoxyethyl 2-methylpent-2-eneperoxoate is CCC=C(C)C(=O)OOCCOCC.
What is the InChIKey of 2-ethoxyethyl 2-methylpent-2-eneperoxoate?
The InChIKey is OPIHHUGUNMEQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-6-9(3)10(11)14-13-8-7-12-5-2/h6H,4-5,7-8H2,1-3H3.
What are the key properties of 2-ethoxyethyl 2-methylpent-2-eneperoxoate?
2-ethoxyethyl 2-methylpent-2-eneperoxoate has a molecular weight of 202.25 g/mol, XLogP of 1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-methylpent-2-eneperoxoate is sourced from PubChem (CID 173004745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).