1-(trioxidanyl)butane

C4H10O3 — CID 18517168

IUPAC1-(trioxidanyl)butane
SMILESCCCCOOO
InChIInChI=1S/C4H10O3/c1-2-3-4-6-7-5/h5H,2-4H2,1H3
InChIKeyPUMJJNHOWLBVRE-UHFFFAOYSA-N
MW106.12 g/mol
LogP1.21
Rot. Bonds4

About 1-(trioxidanyl)butane

1-(trioxidanyl)butane (PubChem CID 18517168) has the molecular formula C4H10O3 and a molecular weight of 106.12 g/mol. Its IUPAC name is 1-(trioxidanyl)butane.

Molecular Properties

Compound Name1-(trioxidanyl)butane
PubChem CID18517168
Molecular FormulaC4H10O3
Molecular Weight106.12 g/mol
Exact Mass106.06
IUPAC Name1-(trioxidanyl)butane
SMILESCCCCOOO
InChIInChI=1S/C4H10O3/c1-2-3-4-6-7-5/h5H,2-4H2,1H3
InChIKeyPUMJJNHOWLBVRE-UHFFFAOYSA-N
XLogP1.21
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.12
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-(trioxidanyl)butane?
The IUPAC name of 1-(trioxidanyl)butane (CID 18517168) is 1-(trioxidanyl)butane.
What is the SMILES notation for 1-(trioxidanyl)butane?
The canonical SMILES for 1-(trioxidanyl)butane is CCCCOOO.
What is the InChIKey of 1-(trioxidanyl)butane?
The InChIKey is PUMJJNHOWLBVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3/c1-2-3-4-6-7-5/h5H,2-4H2,1H3.
What are the key properties of 1-(trioxidanyl)butane?
1-(trioxidanyl)butane has a molecular weight of 106.12 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trioxidanyl)butane is sourced from PubChem (CID 18517168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).