1-(trioxidanyl)butan-1-ol

C4H10O4 — CID 13099713

IUPAC1-(trioxidanyl)butan-1-ol
SMILESCCCC(O)OOO
InChIInChI=1S/C4H10O4/c1-2-3-4(5)7-8-6/h4-6H,2-3H2,1H3
InChIKeySXDSEUSGUQQZJX-UHFFFAOYSA-N
MW122.12 g/mol
LogP0.53
Rot. Bonds4

About 1-(trioxidanyl)butan-1-ol

1-(trioxidanyl)butan-1-ol (PubChem CID 13099713) has the molecular formula C4H10O4 and a molecular weight of 122.12 g/mol. Its IUPAC name is 1-(trioxidanyl)butan-1-ol.

Molecular Properties

Compound Name1-(trioxidanyl)butan-1-ol
PubChem CID13099713
Molecular FormulaC4H10O4
Molecular Weight122.12 g/mol
Exact Mass122.06
IUPAC Name1-(trioxidanyl)butan-1-ol
SMILESCCCC(O)OOO
InChIInChI=1S/C4H10O4/c1-2-3-4(5)7-8-6/h4-6H,2-3H2,1H3
InChIKeySXDSEUSGUQQZJX-UHFFFAOYSA-N
XLogP0.53
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.12
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

CID 165788
CID 165788
CID 17775877
CID 17775877
CID 21201039
CID 21201039
CID 14819037
CID 14819037
CID 15139991
CID 15139991
CID 15139992
CID 15139992
CID 54085263
CID 54085263
CID 73322637
CID 73322637
CID 87459661
CID 87459661
CID 89612891
CID 89612891
CID 5247405
CID 5247405
CID 173465299
CID 173465299

Frequently Asked Questions

What is the IUPAC name of 1-(trioxidanyl)butan-1-ol?
The IUPAC name of 1-(trioxidanyl)butan-1-ol (CID 13099713) is 1-(trioxidanyl)butan-1-ol.
What is the SMILES notation for 1-(trioxidanyl)butan-1-ol?
The canonical SMILES for 1-(trioxidanyl)butan-1-ol is CCCC(O)OOO.
What is the InChIKey of 1-(trioxidanyl)butan-1-ol?
The InChIKey is SXDSEUSGUQQZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O4/c1-2-3-4(5)7-8-6/h4-6H,2-3H2,1H3.
What are the key properties of 1-(trioxidanyl)butan-1-ol?
1-(trioxidanyl)butan-1-ol has a molecular weight of 122.12 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trioxidanyl)butan-1-ol is sourced from PubChem (CID 13099713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).