1,3,5-tris[2-(trioxidanyl)propyl]benzene

C15H24O9 — CID 141322649

IUPAC1,3,5-tris[2-(trioxidanyl)propyl]benzene
SMILESCC(Cc1cc(CC(C)OOO)cc(CC(C)OOO)c1)OOO
InChIInChI=1S/C15H24O9/c1-10(19-22-16)4-13-7-14(5-11(2)20-23-17)9-15(8-13)6-12(3)21-24-18/h7-12,16-18H,4-6H2,1-3H3
InChIKeyMVZRSVOOZOHJKK-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.74
Rot. Bonds12

About 1,3,5-tris[2-(trioxidanyl)propyl]benzene

1,3,5-tris[2-(trioxidanyl)propyl]benzene (PubChem CID 141322649) has the molecular formula C15H24O9 and a molecular weight of 348.35 g/mol. Its IUPAC name is 1,3,5-tris[2-(trioxidanyl)propyl]benzene.

Molecular Properties

Compound Name1,3,5-tris[2-(trioxidanyl)propyl]benzene
PubChem CID141322649
Molecular FormulaC15H24O9
Molecular Weight348.35 g/mol
Exact Mass348.14
IUPAC Name1,3,5-tris[2-(trioxidanyl)propyl]benzene
SMILESCC(Cc1cc(CC(C)OOO)cc(CC(C)OOO)c1)OOO
InChIInChI=1S/C15H24O9/c1-10(19-22-16)4-13-7-14(5-11(2)20-23-17)9-15(8-13)6-12(3)21-24-18/h7-12,16-18H,4-6H2,1-3H3
InChIKeyMVZRSVOOZOHJKK-UHFFFAOYSA-N
XLogP2.74
TPSA116.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroperoxypropyl)-3-propylbenzene
CID 88531628
1-(2-hydroperoxypropyl)-4-[4-(2-hydroperoxypropyl)phenyl]benzene
CID 19009371
1,4-bis[(2R)-2-tert-butylperoxypropyl]benzene
CID 134284311
1,3-bis(2-ethoxypropyl)benzene
CID 71389865
1-[[3-(2-methoxypropyl)phenyl]methyl]cyclopropan-1-ol
CID 117117472
2-[2-(1-phenylpropan-2-ylperoxy)propan-2-ylperoxy]propylbenzene
CID 169006233
[(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl] methanesulfonate
CID 22860328
1-(3,5-difluorophenyl)propan-2-yl N,N-dimethylcarbamate
CID 142678960
4-(2,6-dimethyl-4-pyridinyl)-3-methylbutan-2-ol
CID 102262776
1-(3,5-dimethylphenyl)-2-methylpentan-3-ol
CID 63562396
1-[3-isocyanato-5-(2-prop-2-enoyloxypropyl)phenyl]propan-2-yl prop-2-enoate
CID 141151690
(2S,3S)-3-methyl-4-phenylbutan-2-ol
CID 11194521

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[2-(trioxidanyl)propyl]benzene?
The IUPAC name of 1,3,5-tris[2-(trioxidanyl)propyl]benzene (CID 141322649) is 1,3,5-tris[2-(trioxidanyl)propyl]benzene.
What is the SMILES notation for 1,3,5-tris[2-(trioxidanyl)propyl]benzene?
The canonical SMILES for 1,3,5-tris[2-(trioxidanyl)propyl]benzene is CC(Cc1cc(CC(C)OOO)cc(CC(C)OOO)c1)OOO.
What is the InChIKey of 1,3,5-tris[2-(trioxidanyl)propyl]benzene?
The InChIKey is MVZRSVOOZOHJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O9/c1-10(19-22-16)4-13-7-14(5-11(2)20-23-17)9-15(8-13)6-12(3)21-24-18/h7-12,16-18H,4-6H2,1-3H3.
What are the key properties of 1,3,5-tris[2-(trioxidanyl)propyl]benzene?
1,3,5-tris[2-(trioxidanyl)propyl]benzene has a molecular weight of 348.35 g/mol, XLogP of 2.74, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[2-(trioxidanyl)propyl]benzene is sourced from PubChem (CID 141322649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).