3,3-bis(butylperoxy)-2-ethylbutanoic acid

C14H28O6 — CID 23200609

IUPAC3,3-bis(butylperoxy)-2-ethylbutanoic acid
SMILESCCCCOOC(C)(OOCCCC)C(CC)C(=O)O
InChIInChI=1S/C14H28O6/c1-5-8-10-17-19-14(4,12(7-3)13(15)16)20-18-11-9-6-2/h12H,5-11H2,1-4H3,(H,15,16)
InChIKeyDNKUAMYQYDTSQY-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.31
Rot. Bonds13

About 3,3-bis(butylperoxy)-2-ethylbutanoic acid

3,3-bis(butylperoxy)-2-ethylbutanoic acid (PubChem CID 23200609) has the molecular formula C14H28O6 and a molecular weight of 292.37 g/mol. Its IUPAC name is 3,3-bis(butylperoxy)-2-ethylbutanoic acid.

Molecular Properties

Compound Name3,3-bis(butylperoxy)-2-ethylbutanoic acid
PubChem CID23200609
Molecular FormulaC14H28O6
Molecular Weight292.37 g/mol
Exact Mass292.19
IUPAC Name3,3-bis(butylperoxy)-2-ethylbutanoic acid
SMILESCCCCOOC(C)(OOCCCC)C(CC)C(=O)O
InChIInChI=1S/C14H28O6/c1-5-8-10-17-19-14(4,12(7-3)13(15)16)20-18-11-9-6-2/h12H,5-11H2,1-4H3,(H,15,16)
InChIKeyDNKUAMYQYDTSQY-UHFFFAOYSA-N
XLogP3.31
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-butoxy-2-tert-butyl-4-hydroxypentanoic acid
CID 107263672
(2R)-2-ethyl-3,3-dimethylbutanoic acid
CID 87414884
2-[1,1-bis(tert-butylperoxy)ethyl]pentanoic acid
CID 88814998
2-ethyl-3,3-dimethyltetradecanoic acid
CID 175257487
1-butylperoxybutane;hydrogen peroxide
CID 162033267
2-tert-butyl-2-butylperoxy-3,3-dimethylhexanoic acid
CID 118618876
11-butylperoxy-2-propylundecanoic acid
CID 90203586
2,3-diethyl-3-hydroxyheptanoic acid
CID 57207381
1-butylperoxybutane;4,4-dimethylpentanoic acid
CID 158602949
butyl hydrogen carbonate
CID 157271096
bis(butylperoxy) carbonate
CID 87894849
2-amino-4-[2-(2-butoxyethoxy)ethoxy]butanoic acid
CID 104563512

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(butylperoxy)-2-ethylbutanoic acid?
The IUPAC name of 3,3-bis(butylperoxy)-2-ethylbutanoic acid (CID 23200609) is 3,3-bis(butylperoxy)-2-ethylbutanoic acid.
What is the SMILES notation for 3,3-bis(butylperoxy)-2-ethylbutanoic acid?
The canonical SMILES for 3,3-bis(butylperoxy)-2-ethylbutanoic acid is CCCCOOC(C)(OOCCCC)C(CC)C(=O)O.
What is the InChIKey of 3,3-bis(butylperoxy)-2-ethylbutanoic acid?
The InChIKey is DNKUAMYQYDTSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O6/c1-5-8-10-17-19-14(4,12(7-3)13(15)16)20-18-11-9-6-2/h12H,5-11H2,1-4H3,(H,15,16).
What are the key properties of 3,3-bis(butylperoxy)-2-ethylbutanoic acid?
3,3-bis(butylperoxy)-2-ethylbutanoic acid has a molecular weight of 292.37 g/mol, XLogP of 3.31, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(butylperoxy)-2-ethylbutanoic acid is sourced from PubChem (CID 23200609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).