2-hydroxybutanoyl pentaneperoxoate

C9H16O5 — CID 141213946

IUPAC2-hydroxybutanoyl pentaneperoxoate
SMILESCCCCC(=O)OOC(=O)C(O)CC
InChIInChI=1S/C9H16O5/c1-3-5-6-8(11)13-14-9(12)7(10)4-2/h7,10H,3-6H2,1-2H3
InChIKeyFDJZDXZIWZYXJP-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.95
Rot. Bonds5

About 2-hydroxybutanoyl pentaneperoxoate

2-hydroxybutanoyl pentaneperoxoate (PubChem CID 141213946) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 2-hydroxybutanoyl pentaneperoxoate.

Molecular Properties

Compound Name2-hydroxybutanoyl pentaneperoxoate
PubChem CID141213946
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name2-hydroxybutanoyl pentaneperoxoate
SMILESCCCCC(=O)OOC(=O)C(O)CC
InChIInChI=1S/C9H16O5/c1-3-5-6-8(11)13-14-9(12)7(10)4-2/h7,10H,3-6H2,1-2H3
InChIKeyFDJZDXZIWZYXJP-UHFFFAOYSA-N
XLogP0.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylbutanoyl hexaneperoxoate
CID 155737850
pentanoyl 2-decyltetradecaneperoxoate
CID 140895227
dodecanoyl dodecaneperoxoate;propan-2-ol
CID 174989441
(2-amino-3-methylpentanoyl) hexadecaneperoxoate
CID 140514033
octanoyl tridecaneperoxoate
CID 141014591
heptadecanoyl heptadecaneperoxoate
CID 53438513
heptanoyl octaneperoxoate
CID 142686679
3-oxoheptyl 2-hydroxybutanoate
CID 174877989
hexanoyl 2-(1-hydroxyethyl)hexaneperoxoate
CID 141015368
octanoyl 2-octyldodecaneperoxoate
CID 140895237
1-hydroxypropyl pentanoate
CID 141059599
ethyl 2-hydroxybutanoate
CID 521365

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutanoyl pentaneperoxoate?
The IUPAC name of 2-hydroxybutanoyl pentaneperoxoate (CID 141213946) is 2-hydroxybutanoyl pentaneperoxoate.
What is the SMILES notation for 2-hydroxybutanoyl pentaneperoxoate?
The canonical SMILES for 2-hydroxybutanoyl pentaneperoxoate is CCCCC(=O)OOC(=O)C(O)CC.
What is the InChIKey of 2-hydroxybutanoyl pentaneperoxoate?
The InChIKey is FDJZDXZIWZYXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-3-5-6-8(11)13-14-9(12)7(10)4-2/h7,10H,3-6H2,1-2H3.
What are the key properties of 2-hydroxybutanoyl pentaneperoxoate?
2-hydroxybutanoyl pentaneperoxoate has a molecular weight of 204.22 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutanoyl pentaneperoxoate is sourced from PubChem (CID 141213946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).