2-benzylperoxy-1,3,5-tricyclohexylbenzene;formaldehyde

C32H44O3 — CID 144725017

IUPAC2-benzylperoxy-1,3,5-tricyclohexylbenzene;formaldehyde
SMILESC=O.c1ccc(COOc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1
InChIInChI=1S/C31H42O2.CH2O/c1-5-13-24(14-6-1)23-32-33-31-29(26-17-9-3-10-18-26)21-28(25-15-7-2-8-16-25)22-30(31)27-19-11-4-12-20-27;1-2/h1,5-6,13-14,21-22,25-27H,2-4,7-12,15-20,23H2;1H2
InChIKeyLPONSIHZESFTKO-UHFFFAOYSA-N
MW476.70 g/mol
LogP9.16
Rot. Bonds7

About 2-benzylperoxy-1,3,5-tricyclohexylbenzene;formaldehyde

2-benzylperoxy-1,3,5-tricyclohexylbenzene;formaldehyde (PubChem CID 144725017) has the molecular formula C32H44O3 and a molecular weight of 476.70 g/mol. Its IUPAC name is 2-benzylperoxy-1,3,5-tricyclohexylbenzene;formaldehyde.

Molecular Properties

Compound Name2-benzylperoxy-1,3,5-tricyclohexylbenzene;formaldehyde
PubChem CID144725017
Molecular FormulaC32H44O3
Molecular Weight476.70 g/mol
Exact Mass476.33
IUPAC Name2-benzylperoxy-1,3,5-tricyclohexylbenzene;formaldehyde
SMILESC=O.c1ccc(COOc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1
InChIInChI=1S/C31H42O2.CH2O/c1-5-13-24(14-6-1)23-32-33-31-29(26-17-9-3-10-18-26)21-28(25-15-7-2-8-16-25)22-30(31)27-19-11-4-12-20-27;1-2/h1,5-6,13-14,21-22,25-27H,2-4,7-12,15-20,23H2;1H2
InChIKeyLPONSIHZESFTKO-UHFFFAOYSA-N
XLogP9.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.70
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1,3,5-tricyclohexyl-2-methylperoxybenzene
CID 145144196
cyclohexylbenzene;ethenoxymethylbenzene
CID 161044898
1,3,5-tricyclohexyl-2-methoxybenzene
CID 123898644
3-cyclooctyl-2-phenylmethoxypyridine
CID 163522347
2,6-dichloro-4-cyclohexylphenol;phenylmethanamine
CID 70600488
2,4-di(cycloheptyl)-6-phenylphenol;2,4-dicyclohexyl-6-phenylphenol;2,4-di(cyclooctyl)-6-phenylphenol;2,4-dicyclopentyl-6-phenylphenol
CID 158976886
dibenzyl [3-bis(phenylmethoxy)phosphoryloxy-4-cyclohexylphenyl] phosphate
CID 86682691
1-cyclohexyl-3-(3-methyl-1-phenylmethoxybutan-2-yl)benzene
CID 170756069
CID 159076923
CID 159076923
butanoate;diphenyl-(2,4,6-tricyclohexylphenyl)sulfanium
CID 158568993
1,3,5-tricyclopentylbenzene
CID 611596
ethane;hydrogen peroxide;2,4,6-tricyclohexylphenol
CID 145222874

Frequently Asked Questions

What is the IUPAC name of 2-benzylperoxy-1,3,5-tricyclohexylbenzene;formaldehyde?
The IUPAC name of 2-benzylperoxy-1,3,5-tricyclohexylbenzene;formaldehyde (CID 144725017) is 2-benzylperoxy-1,3,5-tricyclohexylbenzene;formaldehyde.
What is the SMILES notation for 2-benzylperoxy-1,3,5-tricyclohexylbenzene;formaldehyde?
The canonical SMILES for 2-benzylperoxy-1,3,5-tricyclohexylbenzene;formaldehyde is C=O.c1ccc(COOc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1.
What is the InChIKey of 2-benzylperoxy-1,3,5-tricyclohexylbenzene;formaldehyde?
The InChIKey is LPONSIHZESFTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O2.CH2O/c1-5-13-24(14-6-1)23-32-33-31-29(26-17-9-3-10-18-26)21-28(25-15-7-2-8-16-25)22-30(31)27-19-11-4-12-20-27;1-2/h1,5-6,13-14,21-22,25-27H,2-4,7-12,15-20,23H2;1H2.
What are the key properties of 2-benzylperoxy-1,3,5-tricyclohexylbenzene;formaldehyde?
2-benzylperoxy-1,3,5-tricyclohexylbenzene;formaldehyde has a molecular weight of 476.70 g/mol, XLogP of 9.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylperoxy-1,3,5-tricyclohexylbenzene;formaldehyde is sourced from PubChem (CID 144725017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).