2-[2-(2,4-diethyl-4-methylhexyl)peroxyphenoxy]acetic acid

C19H30O5 — CID 22168332

IUPAC2-[2-(2,4-diethyl-4-methylhexyl)peroxyphenoxy]acetic acid
SMILESCCC(COOc1ccccc1OCC(=O)O)CC(C)(CC)CC
InChIInChI=1S/C19H30O5/c1-5-15(12-19(4,6-2)7-3)13-23-24-17-11-9-8-10-16(17)22-14-18(20)21/h8-11,15H,5-7,12-14H2,1-4H3,(H,20,21)
InChIKeyLHGLAVXPLHQMHJ-UHFFFAOYSA-N
MW338.44 g/mol
LogP4.70
Rot. Bonds12

About 2-[2-(2,4-diethyl-4-methylhexyl)peroxyphenoxy]acetic acid

2-[2-(2,4-diethyl-4-methylhexyl)peroxyphenoxy]acetic acid (PubChem CID 22168332) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-[2-(2,4-diethyl-4-methylhexyl)peroxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(2,4-diethyl-4-methylhexyl)peroxyphenoxy]acetic acid
PubChem CID22168332
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name2-[2-(2,4-diethyl-4-methylhexyl)peroxyphenoxy]acetic acid
SMILESCCC(COOc1ccccc1OCC(=O)O)CC(C)(CC)CC
InChIInChI=1S/C19H30O5/c1-5-15(12-19(4,6-2)7-3)13-23-24-17-11-9-8-10-16(17)22-14-18(20)21/h8-11,15H,5-7,12-14H2,1-4H3,(H,20,21)
InChIKeyLHGLAVXPLHQMHJ-UHFFFAOYSA-N
XLogP4.70
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-diethyl-4-methylhexyl)peroxyphenoxy]acetic acid?
The IUPAC name of 2-[2-(2,4-diethyl-4-methylhexyl)peroxyphenoxy]acetic acid (CID 22168332) is 2-[2-(2,4-diethyl-4-methylhexyl)peroxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-(2,4-diethyl-4-methylhexyl)peroxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-(2,4-diethyl-4-methylhexyl)peroxyphenoxy]acetic acid is CCC(COOc1ccccc1OCC(=O)O)CC(C)(CC)CC.
What is the InChIKey of 2-[2-(2,4-diethyl-4-methylhexyl)peroxyphenoxy]acetic acid?
The InChIKey is LHGLAVXPLHQMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-5-15(12-19(4,6-2)7-3)13-23-24-17-11-9-8-10-16(17)22-14-18(20)21/h8-11,15H,5-7,12-14H2,1-4H3,(H,20,21).
What are the key properties of 2-[2-(2,4-diethyl-4-methylhexyl)peroxyphenoxy]acetic acid?
2-[2-(2,4-diethyl-4-methylhexyl)peroxyphenoxy]acetic acid has a molecular weight of 338.44 g/mol, XLogP of 4.70, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-diethyl-4-methylhexyl)peroxyphenoxy]acetic acid is sourced from PubChem (CID 22168332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).