2-methylbutanoyl hexaneperoxoate

C11H20O4 — CID 155737850

IUPAC2-methylbutanoyl hexaneperoxoate
SMILESCCCCCC(=O)OOC(=O)C(C)CC
InChIInChI=1S/C11H20O4/c1-4-6-7-8-10(12)14-15-11(13)9(3)5-2/h9H,4-8H2,1-3H3
InChIKeyYDZYLDJYHPUTGE-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.61
Rot. Bonds6

About 2-methylbutanoyl hexaneperoxoate

2-methylbutanoyl hexaneperoxoate (PubChem CID 155737850) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-methylbutanoyl hexaneperoxoate.

Molecular Properties

Compound Name2-methylbutanoyl hexaneperoxoate
PubChem CID155737850
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name2-methylbutanoyl hexaneperoxoate
SMILESCCCCCC(=O)OOC(=O)C(C)CC
InChIInChI=1S/C11H20O4/c1-4-6-7-8-10(12)14-15-11(13)9(3)5-2/h9H,4-8H2,1-3H3
InChIKeyYDZYLDJYHPUTGE-UHFFFAOYSA-N
XLogP2.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-amino-3-methylpentanoyl) hexadecaneperoxoate
CID 140514033
dodecanoyl dodecaneperoxoate;propan-2-ol
CID 174989441
ethyl heptanoate;ethyl 2-methylbutanoate
CID 155167071
octanoyl tridecaneperoxoate
CID 141014591
heptadecanoyl heptadecaneperoxoate
CID 53438513
heptanoyl octaneperoxoate
CID 142686679
octanoyl 2-octyldodecaneperoxoate
CID 140895237
hexanoyl 2-(1-hydroxyethyl)hexaneperoxoate
CID 141015368
butanoyl octaneperoxoate
CID 155389347
3-methylbutanoyl nonaneperoxoate
CID 155389698
2-hydroxybutanoyl pentaneperoxoate
CID 141213946
butan-2-yl octaneperoxoate
CID 151142810

Frequently Asked Questions

What is the IUPAC name of 2-methylbutanoyl hexaneperoxoate?
The IUPAC name of 2-methylbutanoyl hexaneperoxoate (CID 155737850) is 2-methylbutanoyl hexaneperoxoate.
What is the SMILES notation for 2-methylbutanoyl hexaneperoxoate?
The canonical SMILES for 2-methylbutanoyl hexaneperoxoate is CCCCCC(=O)OOC(=O)C(C)CC.
What is the InChIKey of 2-methylbutanoyl hexaneperoxoate?
The InChIKey is YDZYLDJYHPUTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-6-7-8-10(12)14-15-11(13)9(3)5-2/h9H,4-8H2,1-3H3.
What are the key properties of 2-methylbutanoyl hexaneperoxoate?
2-methylbutanoyl hexaneperoxoate has a molecular weight of 216.28 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutanoyl hexaneperoxoate is sourced from PubChem (CID 155737850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).