2-octylbutanediperoxoic acid

C12H22O6 — CID 15919706

IUPAC2-octylbutanediperoxoic acid
SMILESCCCCCCCCC(CC(=O)OO)C(=O)OO
InChIInChI=1S/C12H22O6/c1-2-3-4-5-6-7-8-10(12(14)18-16)9-11(13)17-15/h10,15-16H,2-9H2,1H3
InChIKeyXMSFZHWBBUOKRY-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.78
Rot. Bonds10

About 2-octylbutanediperoxoic acid

2-octylbutanediperoxoic acid (PubChem CID 15919706) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is 2-octylbutanediperoxoic acid.

Molecular Properties

Compound Name2-octylbutanediperoxoic acid
PubChem CID15919706
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name2-octylbutanediperoxoic acid
SMILESCCCCCCCCC(CC(=O)OO)C(=O)OO
InChIInChI=1S/C12H22O6/c1-2-3-4-5-6-7-8-10(12(14)18-16)9-11(13)17-15/h10,15-16H,2-9H2,1H3
InChIKeyXMSFZHWBBUOKRY-UHFFFAOYSA-N
XLogP2.78
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.78
H-Bond Donors ≤ 52
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-propyldodecaneperoxoic acid
CID 23173793
diethyl 2-octylbutanedioate
CID 15054026
2-(sulfanylmethyl)octadecaneperoxoic acid
CID 88848144
dipropyl 2-heptylbutanedioate
CID 174805118
bis(2,2-dimethylpropyl) 2-octylbutanedioate
CID 22733732
2-prop-2-enyloctadecaneperoxoic acid
CID 87139819
2-(2-decoxy-2-oxoethyl)octanoic acid
CID 174388453
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
ethyl 3-butanoylnonanoate
CID 18322309
didodecyl 2-[(E)-henicos-14-enyl]butanedioate
CID 101277012
ditridecyl 2-[(E)-henicos-9-enyl]butanedioate
CID 101277027

Frequently Asked Questions

What is the IUPAC name of 2-octylbutanediperoxoic acid?
The IUPAC name of 2-octylbutanediperoxoic acid (CID 15919706) is 2-octylbutanediperoxoic acid.
What is the SMILES notation for 2-octylbutanediperoxoic acid?
The canonical SMILES for 2-octylbutanediperoxoic acid is CCCCCCCCC(CC(=O)OO)C(=O)OO.
What is the InChIKey of 2-octylbutanediperoxoic acid?
The InChIKey is XMSFZHWBBUOKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6/c1-2-3-4-5-6-7-8-10(12(14)18-16)9-11(13)17-15/h10,15-16H,2-9H2,1H3.
What are the key properties of 2-octylbutanediperoxoic acid?
2-octylbutanediperoxoic acid has a molecular weight of 262.30 g/mol, XLogP of 2.78, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylbutanediperoxoic acid is sourced from PubChem (CID 15919706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).