ethyl 3,3-bis(butan-2-ylperoxy)butanoate

C14H28O6 — CID 54439808

IUPACethyl 3,3-bis(butan-2-ylperoxy)butanoate
SMILESCCOC(=O)CC(C)(OOC(C)CC)OOC(C)CC
InChIInChI=1S/C14H28O6/c1-7-11(4)17-19-14(6,10-13(15)16-9-3)20-18-12(5)8-2/h11-12H,7-10H2,1-6H3
InChIKeyWNHLOZUSPOJEHY-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.15
Rot. Bonds11

About ethyl 3,3-bis(butan-2-ylperoxy)butanoate

ethyl 3,3-bis(butan-2-ylperoxy)butanoate (PubChem CID 54439808) has the molecular formula C14H28O6 and a molecular weight of 292.37 g/mol. Its IUPAC name is ethyl 3,3-bis(butan-2-ylperoxy)butanoate.

Molecular Properties

Compound Nameethyl 3,3-bis(butan-2-ylperoxy)butanoate
PubChem CID54439808
Molecular FormulaC14H28O6
Molecular Weight292.37 g/mol
Exact Mass292.19
IUPAC Nameethyl 3,3-bis(butan-2-ylperoxy)butanoate
SMILESCCOC(=O)CC(C)(OOC(C)CC)OOC(C)CC
InChIInChI=1S/C14H28O6/c1-7-11(4)17-19-14(6,10-13(15)16-9-3)20-18-12(5)8-2/h11-12H,7-10H2,1-6H3
InChIKeyWNHLOZUSPOJEHY-UHFFFAOYSA-N
XLogP3.15
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

ethyl 3,3-bis(2-methylpropylperoxy)butanoate
CID 87429052
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
ethyl 3-tert-butyl-3-methylhexanoate
CID 134987959
diethyl 3,3-bis(2-methylpropyl)pentanedioate
CID 18618080
diethyl 2,2,3-trimethylpentanedioate
CID 13244610
ethyl 3,3,6-trimethyl-4-oxoheptanoate
CID 58823823
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542
2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid
CID 174526712
ethyl 3-hydroxy-3,6-dimethylheptanoate
CID 62395041
5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate
CID 91718042
5-ethoxy-5-oxo-3,3-di(propan-2-yl)pentanoic acid
CID 174429629
ethyl 3,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 135062572

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-bis(butan-2-ylperoxy)butanoate?
The IUPAC name of ethyl 3,3-bis(butan-2-ylperoxy)butanoate (CID 54439808) is ethyl 3,3-bis(butan-2-ylperoxy)butanoate.
What is the SMILES notation for ethyl 3,3-bis(butan-2-ylperoxy)butanoate?
The canonical SMILES for ethyl 3,3-bis(butan-2-ylperoxy)butanoate is CCOC(=O)CC(C)(OOC(C)CC)OOC(C)CC.
What is the InChIKey of ethyl 3,3-bis(butan-2-ylperoxy)butanoate?
The InChIKey is WNHLOZUSPOJEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O6/c1-7-11(4)17-19-14(6,10-13(15)16-9-3)20-18-12(5)8-2/h11-12H,7-10H2,1-6H3.
What are the key properties of ethyl 3,3-bis(butan-2-ylperoxy)butanoate?
ethyl 3,3-bis(butan-2-ylperoxy)butanoate has a molecular weight of 292.37 g/mol, XLogP of 3.15, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-bis(butan-2-ylperoxy)butanoate is sourced from PubChem (CID 54439808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).