3-methylbutanoyl 2-methylpentaneperoxoate

C11H20O4 — CID 155389709

IUPAC3-methylbutanoyl 2-methylpentaneperoxoate
SMILESCCCC(C)C(=O)OOC(=O)CC(C)C
InChIInChI=1S/C11H20O4/c1-5-6-9(4)11(13)15-14-10(12)7-8(2)3/h8-9H,5-7H2,1-4H3
InChIKeyGWLHQNFJVPAWFS-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.47
Rot. Bonds5

About 3-methylbutanoyl 2-methylpentaneperoxoate

3-methylbutanoyl 2-methylpentaneperoxoate (PubChem CID 155389709) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-methylbutanoyl 2-methylpentaneperoxoate.

Molecular Properties

Compound Name3-methylbutanoyl 2-methylpentaneperoxoate
PubChem CID155389709
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name3-methylbutanoyl 2-methylpentaneperoxoate
SMILESCCCC(C)C(=O)OOC(=O)CC(C)C
InChIInChI=1S/C11H20O4/c1-5-6-9(4)11(13)15-14-10(12)7-8(2)3/h8-9H,5-7H2,1-4H3
InChIKeyGWLHQNFJVPAWFS-UHFFFAOYSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.47
H-Bond Donors ≤ 50
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

3-methylbutanoyl 2-methylbutaneperoxoate
CID 155389619
2,5-dimethyloctan-4-one
CID 88817499
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
2-methylpentanoyl 2,5-dimethylhexanoate
CID 174916837
3-methylbutanoyl nonaneperoxoate
CID 155389698
2-methylpropyl hexanoate;2-methylpropyl 2-methylpentanoate
CID 87594188
[(Z)-oct-2-enyl] 3-methylbutanoate
CID 164813997
3-methylbutanoyl 2-methylbutanoate
CID 87157626
[(2R)-butan-2-yl] (2R)-2-methylpentanoate
CID 173085565
bis(3-methylbutanoyloxy)methyl 3-methylbutanoate
CID 167684168
2-methylbutanoyl hexaneperoxoate
CID 155737850
nonyl 3-methylbutanoate
CID 5463914

Frequently Asked Questions

What is the IUPAC name of 3-methylbutanoyl 2-methylpentaneperoxoate?
The IUPAC name of 3-methylbutanoyl 2-methylpentaneperoxoate (CID 155389709) is 3-methylbutanoyl 2-methylpentaneperoxoate.
What is the SMILES notation for 3-methylbutanoyl 2-methylpentaneperoxoate?
The canonical SMILES for 3-methylbutanoyl 2-methylpentaneperoxoate is CCCC(C)C(=O)OOC(=O)CC(C)C.
What is the InChIKey of 3-methylbutanoyl 2-methylpentaneperoxoate?
The InChIKey is GWLHQNFJVPAWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-5-6-9(4)11(13)15-14-10(12)7-8(2)3/h8-9H,5-7H2,1-4H3.
What are the key properties of 3-methylbutanoyl 2-methylpentaneperoxoate?
3-methylbutanoyl 2-methylpentaneperoxoate has a molecular weight of 216.28 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutanoyl 2-methylpentaneperoxoate is sourced from PubChem (CID 155389709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).