2-ethylpentaneperoxoic acid

C7H14O3 — CID 178072085

IUPAC2-ethylpentaneperoxoic acid
SMILESCCCC(CC)C(=O)OO
InChIInChI=1S/C7H14O3/c1-3-5-6(4-2)7(8)10-9/h6,9H,3-5H2,1-2H3
InChIKeyGQYAFAZMUCRHIB-UHFFFAOYSA-N
MW146.19 g/mol
LogP1.83
Rot. Bonds4

About 2-ethylpentaneperoxoic acid

2-ethylpentaneperoxoic acid (PubChem CID 178072085) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 2-ethylpentaneperoxoic acid.

Molecular Properties

Compound Name2-ethylpentaneperoxoic acid
PubChem CID178072085
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name2-ethylpentaneperoxoic acid
SMILESCCCC(CC)C(=O)OO
InChIInChI=1S/C7H14O3/c1-3-5-6(4-2)7(8)10-9/h6,9H,3-5H2,1-2H3
InChIKeyGQYAFAZMUCRHIB-UHFFFAOYSA-N
XLogP1.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-propyldodecaneperoxoic acid
CID 23173793
ethane;2-ethylpentanamide
CID 178117178
2-ethylpentanamide;hydrochloride
CID 121334657
2-propylpentanoyl 2-propylpentanoate
CID 10923624
2-ethylpentanoic acid
CID 158993232
2-ethylpentanoic acid
CID 30020
2-prop-1-en-2-yloxyethyl 2-ethylpentanoate
CID 155607626
2,3-dihydroxypropyl 2-ethylpentanoate
CID 58455240
2-ethylpentanethioic S-acid
CID 18377889
dodecane-2,4,6,8-tetracarboxamide
CID 89075509
ethene;ethyl 2-propylpentanoate
CID 160741230
silyl 2-propylpentanoate
CID 123713518

Frequently Asked Questions

What is the IUPAC name of 2-ethylpentaneperoxoic acid?
The IUPAC name of 2-ethylpentaneperoxoic acid (CID 178072085) is 2-ethylpentaneperoxoic acid.
What is the SMILES notation for 2-ethylpentaneperoxoic acid?
The canonical SMILES for 2-ethylpentaneperoxoic acid is CCCC(CC)C(=O)OO.
What is the InChIKey of 2-ethylpentaneperoxoic acid?
The InChIKey is GQYAFAZMUCRHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-3-5-6(4-2)7(8)10-9/h6,9H,3-5H2,1-2H3.
What are the key properties of 2-ethylpentaneperoxoic acid?
2-ethylpentaneperoxoic acid has a molecular weight of 146.19 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylpentaneperoxoic acid is sourced from PubChem (CID 178072085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).