1-(trioxidanyl)tetradecane

C14H30O3 — CID 90111770

IUPAC1-(trioxidanyl)tetradecane
SMILESCCCCCCCCCCCCCCOOO
InChIInChI=1S/C14H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-17-15/h15H,2-14H2,1H3
InChIKeyHLFXZQFUNHRJDO-UHFFFAOYSA-N
MW246.39 g/mol
LogP5.11
Rot. Bonds14

About 1-(trioxidanyl)tetradecane

1-(trioxidanyl)tetradecane (PubChem CID 90111770) has the molecular formula C14H30O3 and a molecular weight of 246.39 g/mol. Its IUPAC name is 1-(trioxidanyl)tetradecane.

Molecular Properties

Compound Name1-(trioxidanyl)tetradecane
PubChem CID90111770
Molecular FormulaC14H30O3
Molecular Weight246.39 g/mol
Exact Mass246.22
IUPAC Name1-(trioxidanyl)tetradecane
SMILESCCCCCCCCCCCCCCOOO
InChIInChI=1S/C14H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-17-15/h15H,2-14H2,1H3
InChIKeyHLFXZQFUNHRJDO-UHFFFAOYSA-N
XLogP5.11
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.39
LogP ≤ 55.11
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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Related Compounds

1,9-bis(trioxidanyl)nonane
CID 175757644
1-octylperoxynonane
CID 151564626
13,13-dibutyl-1-(trioxidanyl)heptadecane
CID 140639980
1-(trioxidanylperoxyperoxy)hexadecane
CID 141273447
1-hydroperoxyperoxy-22-pentoxydocosane
CID 118460849
1-hydroperoxyheptadecane
CID 123893325
1-pentylperoxypentane;sulfane
CID 174916685
8-(trioxidanyl)octan-1-ol
CID 87737807
1-methylperoxydocosane
CID 173387093
1-butoxyperoxynonane
CID 90110144
1-butylperoxyperoxynonane
CID 90169675
1-methylperoxydecane
CID 20726912

Frequently Asked Questions

What is the IUPAC name of 1-(trioxidanyl)tetradecane?
The IUPAC name of 1-(trioxidanyl)tetradecane (CID 90111770) is 1-(trioxidanyl)tetradecane.
What is the SMILES notation for 1-(trioxidanyl)tetradecane?
The canonical SMILES for 1-(trioxidanyl)tetradecane is CCCCCCCCCCCCCCOOO.
What is the InChIKey of 1-(trioxidanyl)tetradecane?
The InChIKey is HLFXZQFUNHRJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-17-15/h15H,2-14H2,1H3.
What are the key properties of 1-(trioxidanyl)tetradecane?
1-(trioxidanyl)tetradecane has a molecular weight of 246.39 g/mol, XLogP of 5.11, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trioxidanyl)tetradecane is sourced from PubChem (CID 90111770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).