2-(3-carboxypentan-3-ylperoxy)-2-ethylbutanoic acid

C12H22O6 — CID 141153642

IUPAC2-(3-carboxypentan-3-ylperoxy)-2-ethylbutanoic acid
SMILESCCC(CC)(OOC(CC)(CC)C(=O)O)C(=O)O
InChIInChI=1S/C12H22O6/c1-5-11(6-2,9(13)14)17-18-12(7-3,8-4)10(15)16/h5-8H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyQGMBPMRSCSSWQS-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.22
Rot. Bonds9

About 2-(3-carboxypentan-3-ylperoxy)-2-ethylbutanoic acid

2-(3-carboxypentan-3-ylperoxy)-2-ethylbutanoic acid (PubChem CID 141153642) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is 2-(3-carboxypentan-3-ylperoxy)-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(3-carboxypentan-3-ylperoxy)-2-ethylbutanoic acid
PubChem CID141153642
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name2-(3-carboxypentan-3-ylperoxy)-2-ethylbutanoic acid
SMILESCCC(CC)(OOC(CC)(CC)C(=O)O)C(=O)O
InChIInChI=1S/C12H22O6/c1-5-11(6-2,9(13)14)17-18-12(7-3,8-4)10(15)16/h5-8H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyQGMBPMRSCSSWQS-UHFFFAOYSA-N
XLogP2.22
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.22
H-Bond Donors ≤ 52
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

2-ethyl-2-methylperoxyhexanoic acid
CID 175904279
2-ethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid
CID 87764068
2-(2-chloroethoxy)-2-ethylbutanoic acid
CID 83226256
2-cyclopentyloxy-2-ethylbutanoic acid
CID 114987710
2-decoxy-2-ethylbutanoic acid
CID 138578040
2-ethyl-2-methoxyoctadecanoic acid
CID 174934080
2-tert-butylperoxy-2-ethylhexanoic acid;(2-methylpropan-2-yl)oxy ethaneperoxoate
CID 87694854
2,2,3,3-tetraethylbutanedioic acid
CID 23424098
CID 161277125
CID 161277125
2-tert-butylperoxy-2-ethylhexanoic acid;2-ethylhexanoic acid
CID 175724592
2-butoxy-2-ethyloctadecanoic acid
CID 87089567
2-ethyl-2-(2-phenylethoxy)butanoic acid
CID 114992375

Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxypentan-3-ylperoxy)-2-ethylbutanoic acid?
The IUPAC name of 2-(3-carboxypentan-3-ylperoxy)-2-ethylbutanoic acid (CID 141153642) is 2-(3-carboxypentan-3-ylperoxy)-2-ethylbutanoic acid.
What is the SMILES notation for 2-(3-carboxypentan-3-ylperoxy)-2-ethylbutanoic acid?
The canonical SMILES for 2-(3-carboxypentan-3-ylperoxy)-2-ethylbutanoic acid is CCC(CC)(OOC(CC)(CC)C(=O)O)C(=O)O.
What is the InChIKey of 2-(3-carboxypentan-3-ylperoxy)-2-ethylbutanoic acid?
The InChIKey is QGMBPMRSCSSWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6/c1-5-11(6-2,9(13)14)17-18-12(7-3,8-4)10(15)16/h5-8H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 2-(3-carboxypentan-3-ylperoxy)-2-ethylbutanoic acid?
2-(3-carboxypentan-3-ylperoxy)-2-ethylbutanoic acid has a molecular weight of 262.30 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxypentan-3-ylperoxy)-2-ethylbutanoic acid is sourced from PubChem (CID 141153642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).