butyl 3-(2-butylperoxyethyl)-3-hydroxy-4-oxooctanoate

C18H34O6 — CID 59961235

IUPACbutyl 3-(2-butylperoxyethyl)-3-hydroxy-4-oxooctanoate
SMILESCCCCOOCCC(O)(CC(=O)OCCCC)C(=O)CCCC
InChIInChI=1S/C18H34O6/c1-4-7-10-16(19)18(21,11-14-24-23-13-9-6-3)15-17(20)22-12-8-5-2/h21H,4-15H2,1-3H3
InChIKeyXTRUFNQFARSGLZ-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.35
Rot. Bonds16

About butyl 3-(2-butylperoxyethyl)-3-hydroxy-4-oxooctanoate

butyl 3-(2-butylperoxyethyl)-3-hydroxy-4-oxooctanoate (PubChem CID 59961235) has the molecular formula C18H34O6 and a molecular weight of 346.46 g/mol. Its IUPAC name is butyl 3-(2-butylperoxyethyl)-3-hydroxy-4-oxooctanoate.

Molecular Properties

Compound Namebutyl 3-(2-butylperoxyethyl)-3-hydroxy-4-oxooctanoate
PubChem CID59961235
Molecular FormulaC18H34O6
Molecular Weight346.46 g/mol
Exact Mass346.24
IUPAC Namebutyl 3-(2-butylperoxyethyl)-3-hydroxy-4-oxooctanoate
SMILESCCCCOOCCC(O)(CC(=O)OCCCC)C(=O)CCCC
InChIInChI=1S/C18H34O6/c1-4-7-10-16(19)18(21,11-14-24-23-13-9-6-3)15-17(20)22-12-8-5-2/h21H,4-15H2,1-3H3
InChIKeyXTRUFNQFARSGLZ-UHFFFAOYSA-N
XLogP3.35
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
butyl 3-hydroxy-3-methylbutanoate
CID 54482919
butyl 3,3-dihydroxybutanoate
CID 166790981
2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid
CID 151183118
butyl 3,3-dibutylheptanoate
CID 87595371
triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
1-O-acetyl 2-O,3-O-dibutyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 18410541
tris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 176560982

Frequently Asked Questions

What is the IUPAC name of butyl 3-(2-butylperoxyethyl)-3-hydroxy-4-oxooctanoate?
The IUPAC name of butyl 3-(2-butylperoxyethyl)-3-hydroxy-4-oxooctanoate (CID 59961235) is butyl 3-(2-butylperoxyethyl)-3-hydroxy-4-oxooctanoate.
What is the SMILES notation for butyl 3-(2-butylperoxyethyl)-3-hydroxy-4-oxooctanoate?
The canonical SMILES for butyl 3-(2-butylperoxyethyl)-3-hydroxy-4-oxooctanoate is CCCCOOCCC(O)(CC(=O)OCCCC)C(=O)CCCC.
What is the InChIKey of butyl 3-(2-butylperoxyethyl)-3-hydroxy-4-oxooctanoate?
The InChIKey is XTRUFNQFARSGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O6/c1-4-7-10-16(19)18(21,11-14-24-23-13-9-6-3)15-17(20)22-12-8-5-2/h21H,4-15H2,1-3H3.
What are the key properties of butyl 3-(2-butylperoxyethyl)-3-hydroxy-4-oxooctanoate?
butyl 3-(2-butylperoxyethyl)-3-hydroxy-4-oxooctanoate has a molecular weight of 346.46 g/mol, XLogP of 3.35, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2-butylperoxyethyl)-3-hydroxy-4-oxooctanoate is sourced from PubChem (CID 59961235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).