2-phenoxypentaneperoxoic acid

C11H14O4 — CID 18459699

IUPAC2-phenoxypentaneperoxoic acid
SMILESCCCC(Oc1ccccc1)C(=O)OO
InChIInChI=1S/C11H14O4/c1-2-6-10(11(12)15-13)14-9-7-4-3-5-8-9/h3-5,7-8,10,13H,2,6H2,1H3
InChIKeyNJXNVVUUTWVWPI-UHFFFAOYSA-N
MW210.23 g/mol
LogP2.25
Rot. Bonds5

About 2-phenoxypentaneperoxoic acid

2-phenoxypentaneperoxoic acid (PubChem CID 18459699) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 2-phenoxypentaneperoxoic acid.

Molecular Properties

Compound Name2-phenoxypentaneperoxoic acid
PubChem CID18459699
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name2-phenoxypentaneperoxoic acid
SMILESCCCC(Oc1ccccc1)C(=O)OO
InChIInChI=1S/C11H14O4/c1-2-6-10(11(12)15-13)14-9-7-4-3-5-8-9/h3-5,7-8,10,13H,2,6H2,1H3
InChIKeyNJXNVVUUTWVWPI-UHFFFAOYSA-N
XLogP2.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 52.25
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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Related Compounds

sodium 2-phenoxypentanoate
CID 59946136
ethyl 2-methylidene-3-phenoxyhexanoate
CID 15482668
ethyl 2-phenoxydecanoate
CID 101000092
dinaphthalen-1-ylmethyl (2R)-2-phenoxypentanoate
CID 166440086
(2R)-2-phenoxyhexanoic acid
CID 71401043
diethyl 2-phenoxybutanedioate
CID 72766015
2-[4-(hydroxymethyl)phenoxy]pentanoic acid
CID 83037900
2-(2-ethylphenoxy)pentanoic acid
CID 83038631
ethyl 2-(3-ethylphenoxy)pentanoate
CID 83038247
3-hydroxy-2-phenoxypropanamide
CID 91367159
ethyl 4-(methanesulfonamido)-2-phenoxybutanoate
CID 57267762
1,3-dioxopropan-2-yl 2-phenoxydecanoate
CID 141224781

Frequently Asked Questions

What is the IUPAC name of 2-phenoxypentaneperoxoic acid?
The IUPAC name of 2-phenoxypentaneperoxoic acid (CID 18459699) is 2-phenoxypentaneperoxoic acid.
What is the SMILES notation for 2-phenoxypentaneperoxoic acid?
The canonical SMILES for 2-phenoxypentaneperoxoic acid is CCCC(Oc1ccccc1)C(=O)OO.
What is the InChIKey of 2-phenoxypentaneperoxoic acid?
The InChIKey is NJXNVVUUTWVWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-2-6-10(11(12)15-13)14-9-7-4-3-5-8-9/h3-5,7-8,10,13H,2,6H2,1H3.
What are the key properties of 2-phenoxypentaneperoxoic acid?
2-phenoxypentaneperoxoic acid has a molecular weight of 210.23 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxypentaneperoxoic acid is sourced from PubChem (CID 18459699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).