2-butylperoxypropane-1,3-diol

C7H16O4 — CID 87926197

IUPAC2-butylperoxypropane-1,3-diol
SMILESCCCCOOC(CO)CO
InChIInChI=1S/C7H16O4/c1-2-3-4-10-11-7(5-8)6-9/h7-9H,2-6H2,1H3
InChIKeySFDOMUDPKPXMJY-UHFFFAOYSA-N
MW164.20 g/mol
LogP0.09
Rot. Bonds7

About 2-butylperoxypropane-1,3-diol

2-butylperoxypropane-1,3-diol (PubChem CID 87926197) has the molecular formula C7H16O4 and a molecular weight of 164.20 g/mol. Its IUPAC name is 2-butylperoxypropane-1,3-diol.

Molecular Properties

Compound Name2-butylperoxypropane-1,3-diol
PubChem CID87926197
Molecular FormulaC7H16O4
Molecular Weight164.20 g/mol
Exact Mass164.10
IUPAC Name2-butylperoxypropane-1,3-diol
SMILESCCCCOOC(CO)CO
InChIInChI=1S/C7H16O4/c1-2-3-4-10-11-7(5-8)6-9/h7-9H,2-6H2,1H3
InChIKeySFDOMUDPKPXMJY-UHFFFAOYSA-N
XLogP0.09
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 50.09
H-Bond Donors ≤ 52
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

1-butylperoxybutane;hydrogen peroxide
CID 162033267
1-butylperoxy-2-methylpropan-1-ol
CID 87410988
1-butylperoxybutane
CID 159275797
1-butylperoxybutane;cyclooctane
CID 140991302
2-butoxyethoxymethanol
CID 3019577
3-(3-hydroxy-2-pentoxypropyl)peroxy-2-pentoxypropan-1-ol
CID 87368849
1-butylperoxy-1-hydroperoxybutane
CID 174403349
2-hexadecoxypropane-1,3-diol
CID 12924931
1-butylperoxybutane;hydrate
CID 158567350
2-[[(2S)-2-hexadecylperoxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87608427
2-[dodecoxy(dodecylperoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 87441562
2-[2-(1-hydroxydecan-2-yloxy)ethoxy]decan-1-ol
CID 10022312

Frequently Asked Questions

What is the IUPAC name of 2-butylperoxypropane-1,3-diol?
The IUPAC name of 2-butylperoxypropane-1,3-diol (CID 87926197) is 2-butylperoxypropane-1,3-diol.
What is the SMILES notation for 2-butylperoxypropane-1,3-diol?
The canonical SMILES for 2-butylperoxypropane-1,3-diol is CCCCOOC(CO)CO.
What is the InChIKey of 2-butylperoxypropane-1,3-diol?
The InChIKey is SFDOMUDPKPXMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4/c1-2-3-4-10-11-7(5-8)6-9/h7-9H,2-6H2,1H3.
What are the key properties of 2-butylperoxypropane-1,3-diol?
2-butylperoxypropane-1,3-diol has a molecular weight of 164.20 g/mol, XLogP of 0.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylperoxypropane-1,3-diol is sourced from PubChem (CID 87926197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).