1-butylperoxybutane;hydrate

C8H20O3 — CID 158567350

IUPAC1-butylperoxybutane;hydrate
SMILESCCCCOOCCCC.O
InChIInChI=1S/C8H18O2.H2O/c1-3-5-7-9-10-8-6-4-2;/h3-8H2,1-2H3;1H2
InChIKeySIJZUEBLEVWEOT-UHFFFAOYSA-N
MW164.25 g/mol
LogP1.71
Rot. Bonds7

About 1-butylperoxybutane;hydrate

1-butylperoxybutane;hydrate (PubChem CID 158567350) has the molecular formula C8H20O3 and a molecular weight of 164.25 g/mol. Its IUPAC name is 1-butylperoxybutane;hydrate.

Molecular Properties

Compound Name1-butylperoxybutane;hydrate
PubChem CID158567350
Molecular FormulaC8H20O3
Molecular Weight164.25 g/mol
Exact Mass164.14
IUPAC Name1-butylperoxybutane;hydrate
SMILESCCCCOOCCCC.O
InChIInChI=1S/C8H18O2.H2O/c1-3-5-7-9-10-8-6-4-2;/h3-8H2,1-2H3;1H2
InChIKeySIJZUEBLEVWEOT-UHFFFAOYSA-N
XLogP1.71
TPSA49.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-butylperoxybutane
CID 159275797
1-butylperoxybutane;hydrogen peroxide
CID 162033267
1-butylperoxybutane;cyclooctane
CID 140991302
1-octylperoxynonane
CID 151564626
1-pentylperoxypentane;sulfane
CID 174916685
1-[2-(2-butoxyethylperoxy)ethoxy]butane
CID 19809275
1-(3-ethoxypropylperoxy)butane
CID 154387522
CID 173072980
CID 173072980
butylperoxycyclopropane
CID 154255203
1-butylperoxyperoxynonane
CID 90169675
1-butoxyperoxynonane
CID 90110144
1,10-bis(2-butoxyethoxy)decane
CID 90257337

Frequently Asked Questions

What is the IUPAC name of 1-butylperoxybutane;hydrate?
The IUPAC name of 1-butylperoxybutane;hydrate (CID 158567350) is 1-butylperoxybutane;hydrate.
What is the SMILES notation for 1-butylperoxybutane;hydrate?
The canonical SMILES for 1-butylperoxybutane;hydrate is CCCCOOCCCC.O.
What is the InChIKey of 1-butylperoxybutane;hydrate?
The InChIKey is SIJZUEBLEVWEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.H2O/c1-3-5-7-9-10-8-6-4-2;/h3-8H2,1-2H3;1H2.
What are the key properties of 1-butylperoxybutane;hydrate?
1-butylperoxybutane;hydrate has a molecular weight of 164.25 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylperoxybutane;hydrate is sourced from PubChem (CID 158567350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).