ethyl 5-(methoxymethylperoxy)-5-oxopentanoate

C9H16O6 — CID 174421827

IUPACethyl 5-(methoxymethylperoxy)-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)OOCOC
InChIInChI=1S/C9H16O6/c1-3-13-8(10)5-4-6-9(11)15-14-7-12-2/h3-7H2,1-2H3
InChIKeyCMECMBBUWOGHOP-UHFFFAOYSA-N
MW220.22 g/mol
LogP0.80
Rot. Bonds8

About ethyl 5-(methoxymethylperoxy)-5-oxopentanoate

ethyl 5-(methoxymethylperoxy)-5-oxopentanoate (PubChem CID 174421827) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is ethyl 5-(methoxymethylperoxy)-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(methoxymethylperoxy)-5-oxopentanoate
PubChem CID174421827
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Nameethyl 5-(methoxymethylperoxy)-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)OOCOC
InChIInChI=1S/C9H16O6/c1-3-13-8(10)5-4-6-9(11)15-14-7-12-2/h3-7H2,1-2H3
InChIKeyCMECMBBUWOGHOP-UHFFFAOYSA-N
XLogP0.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 5-O-(methoxymethyl) pentanedioate
CID 174421826
ethyl 10-ethylperoxy-10-oxodecanoate
CID 23158818
diethyl hexanedioate
CID 160747628
diethyl icosanedioate
CID 5058538
ethyl 5-methoxypentanoate
CID 21476247
5-ethoxy-5-oxopentanoic acid;pentanedioic acid
CID 161278417
5-ethoxy-5-oxopentaneperoxoic acid
CID 15430781
ethyl 10-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]decanoate
CID 118671454
sodium;diethyl decanedioate;hydride
CID 173076435
dipotassium bis(5-ethoxy-5-oxopentanoate)
CID 141062236
ethyl 5-ethoxy-5-sulfanylidenepentanoate
CID 54196447
ethyl 6-(2-butan-2-yloxyethylperoxy)-6-oxohexanoate
CID 175115235

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(methoxymethylperoxy)-5-oxopentanoate?
The IUPAC name of ethyl 5-(methoxymethylperoxy)-5-oxopentanoate (CID 174421827) is ethyl 5-(methoxymethylperoxy)-5-oxopentanoate.
What is the SMILES notation for ethyl 5-(methoxymethylperoxy)-5-oxopentanoate?
The canonical SMILES for ethyl 5-(methoxymethylperoxy)-5-oxopentanoate is CCOC(=O)CCCC(=O)OOCOC.
What is the InChIKey of ethyl 5-(methoxymethylperoxy)-5-oxopentanoate?
The InChIKey is CMECMBBUWOGHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6/c1-3-13-8(10)5-4-6-9(11)15-14-7-12-2/h3-7H2,1-2H3.
What are the key properties of ethyl 5-(methoxymethylperoxy)-5-oxopentanoate?
ethyl 5-(methoxymethylperoxy)-5-oxopentanoate has a molecular weight of 220.22 g/mol, XLogP of 0.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(methoxymethylperoxy)-5-oxopentanoate is sourced from PubChem (CID 174421827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).