ethyl 6-(2-butan-2-yloxyethylperoxy)-6-oxohexanoate

C14H26O6 — CID 175115235

IUPACethyl 6-(2-butan-2-yloxyethylperoxy)-6-oxohexanoate
SMILESCCOC(=O)CCCCC(=O)OOCCOC(C)CC
InChIInChI=1S/C14H26O6/c1-4-12(3)18-10-11-19-20-14(16)9-7-6-8-13(15)17-5-2/h12H,4-11H2,1-3H3
InChIKeyQTRVZQDBZYYMKW-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.40
Rot. Bonds12

About ethyl 6-(2-butan-2-yloxyethylperoxy)-6-oxohexanoate

ethyl 6-(2-butan-2-yloxyethylperoxy)-6-oxohexanoate (PubChem CID 175115235) has the molecular formula C14H26O6 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl 6-(2-butan-2-yloxyethylperoxy)-6-oxohexanoate.

Molecular Properties

Compound Nameethyl 6-(2-butan-2-yloxyethylperoxy)-6-oxohexanoate
PubChem CID175115235
Molecular FormulaC14H26O6
Molecular Weight290.36 g/mol
Exact Mass290.17
IUPAC Nameethyl 6-(2-butan-2-yloxyethylperoxy)-6-oxohexanoate
SMILESCCOC(=O)CCCCC(=O)OOCCOC(C)CC
InChIInChI=1S/C14H26O6/c1-4-12(3)18-10-11-19-20-14(16)9-7-6-8-13(15)17-5-2/h12H,4-11H2,1-3H3
InChIKeyQTRVZQDBZYYMKW-UHFFFAOYSA-N
XLogP2.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-(2-butan-2-yloxyethylperoxy)-6-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 8-(2-butan-2-yloxyethoxy)octanoate
CID 58764416
ethyl 9-[2-[2-[2-[2-[2-(2-butan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]nonanoate
CID 58764423
ethyl 10-ethylperoxy-10-oxodecanoate
CID 23158818
ethyl 6-(1-hydroxypropan-2-yloxy)hexanoate
CID 171722005
diethyl hexanedioate
CID 160747628
diethyl icosanedioate
CID 5058538
ethyl 6-[1-(methylamino)propan-2-yloxy]hexanoate
CID 106939510
ethyl 4-propan-2-yloxybutanoate
CID 59323565
ethyl 5-butan-2-yloxy-4-oxopentanoate
CID 103484916
dibutan-2-yl hexanediperoxoate
CID 137374497
methyl 11-(2-butan-2-yloxyethoxy)undecanoate
CID 58764403
ethyl 5-(2-methylpropanoyloxy)pentanoate
CID 156656720

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-butan-2-yloxyethylperoxy)-6-oxohexanoate?
The IUPAC name of ethyl 6-(2-butan-2-yloxyethylperoxy)-6-oxohexanoate (CID 175115235) is ethyl 6-(2-butan-2-yloxyethylperoxy)-6-oxohexanoate.
What is the SMILES notation for ethyl 6-(2-butan-2-yloxyethylperoxy)-6-oxohexanoate?
The canonical SMILES for ethyl 6-(2-butan-2-yloxyethylperoxy)-6-oxohexanoate is CCOC(=O)CCCCC(=O)OOCCOC(C)CC.
What is the InChIKey of ethyl 6-(2-butan-2-yloxyethylperoxy)-6-oxohexanoate?
The InChIKey is QTRVZQDBZYYMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O6/c1-4-12(3)18-10-11-19-20-14(16)9-7-6-8-13(15)17-5-2/h12H,4-11H2,1-3H3.
What are the key properties of ethyl 6-(2-butan-2-yloxyethylperoxy)-6-oxohexanoate?
ethyl 6-(2-butan-2-yloxyethylperoxy)-6-oxohexanoate has a molecular weight of 290.36 g/mol, XLogP of 2.40, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-butan-2-yloxyethylperoxy)-6-oxohexanoate is sourced from PubChem (CID 175115235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).