hexan-2-yl butaneperoxoate

C10H20O3 — CID 88922989

IUPAChexan-2-yl butaneperoxoate
SMILESCCCCC(C)OOC(=O)CCC
InChIInChI=1S/C10H20O3/c1-4-6-8-9(3)12-13-10(11)7-5-2/h9H,4-8H2,1-3H3
InChIKeyPTKPYMSDMVWENX-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.84
Rot. Bonds7

About hexan-2-yl butaneperoxoate

hexan-2-yl butaneperoxoate (PubChem CID 88922989) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is hexan-2-yl butaneperoxoate.

Molecular Properties

Compound Namehexan-2-yl butaneperoxoate
PubChem CID88922989
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Namehexan-2-yl butaneperoxoate
SMILESCCCCC(C)OOC(=O)CCC
InChIInChI=1S/C10H20O3/c1-4-6-8-9(3)12-13-10(11)7-5-2/h9H,4-8H2,1-3H3
InChIKeyPTKPYMSDMVWENX-UHFFFAOYSA-N
XLogP2.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

butan-2-yl octaneperoxoate
CID 151142810
dibutan-2-yl hexanediperoxoate
CID 137374497
nonan-2-yl butanoate
CID 551252
CID 157105034
CID 157105034
5-(2-ethylhexanoylperoxy)hexan-2-yl 2-ethylhexaneperoxoate
CID 57193708
hexan-2-yl propanoate
CID 54289868
butanoyl octaneperoxoate
CID 155389347
hexan-2-yl 3-sulfanylpropanoate
CID 139997054
CID 165051980
CID 165051980
butan-2-yloxy pentaneperoxoate
CID 151530102
3-methylbutyl butaneperoxoate
CID 54566629
[(2R)-hexan-2-yl] carbonochloridate
CID 124629804

Frequently Asked Questions

What is the IUPAC name of hexan-2-yl butaneperoxoate?
The IUPAC name of hexan-2-yl butaneperoxoate (CID 88922989) is hexan-2-yl butaneperoxoate.
What is the SMILES notation for hexan-2-yl butaneperoxoate?
The canonical SMILES for hexan-2-yl butaneperoxoate is CCCCC(C)OOC(=O)CCC.
What is the InChIKey of hexan-2-yl butaneperoxoate?
The InChIKey is PTKPYMSDMVWENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-4-6-8-9(3)12-13-10(11)7-5-2/h9H,4-8H2,1-3H3.
What are the key properties of hexan-2-yl butaneperoxoate?
hexan-2-yl butaneperoxoate has a molecular weight of 188.27 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl butaneperoxoate is sourced from PubChem (CID 88922989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).