[2-methyl-2-[1-methyl-2-(3-methylbenzoyl)peroxy-4-propan-2-ylcyclohexyl]oxycarbonyloxy-5-propan-2-ylcyclohexyl] 3-methylbenzenecarboperoxoate

C37H50O9 — CID 139901037

IUPAC[2-methyl-2-[1-methyl-2-(3-methylbenzoyl)peroxy-4-propan-2-ylcyclohexyl]oxycarbonyloxy-5-propan-2-ylcyclohexyl] 3-methylbenzenecarboperoxoate
SMILESCc1cccc(C(=O)OOC2CC(C(C)C)CCC2(C)OC(=O)OC2(C)CCC(C(C)C)CC2OOC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C37H50O9/c1-23(2)27-15-17-36(7,31(21-27)43-45-33(38)29-13-9-11-25(5)19-29)41-35(40)42-37(8)18-16-28(24(3)4)22-32(37)44-46-34(39)30-14-10-12-26(6)20-30/h9-14,19-20,23-24,27-28,31-32H,15-18,21-22H2,1-8H3
InChIKeyLALASBFXXIASRF-UHFFFAOYSA-N
MW638.80 g/mol
LogP8.50
Rot. Bonds10

About [2-methyl-2-[1-methyl-2-(3-methylbenzoyl)peroxy-4-propan-2-ylcyclohexyl]oxycarbonyloxy-5-propan-2-ylcyclohexyl] 3-methylbenzenecarboperoxoate

[2-methyl-2-[1-methyl-2-(3-methylbenzoyl)peroxy-4-propan-2-ylcyclohexyl]oxycarbonyloxy-5-propan-2-ylcyclohexyl] 3-methylbenzenecarboperoxoate (PubChem CID 139901037) has the molecular formula C37H50O9 and a molecular weight of 638.80 g/mol. Its IUPAC name is [2-methyl-2-[1-methyl-2-(3-methylbenzoyl)peroxy-4-propan-2-ylcyclohexyl]oxycarbonyloxy-5-propan-2-ylcyclohexyl] 3-methylbenzenecarboperoxoate.

Molecular Properties

Compound Name[2-methyl-2-[1-methyl-2-(3-methylbenzoyl)peroxy-4-propan-2-ylcyclohexyl]oxycarbonyloxy-5-propan-2-ylcyclohexyl] 3-methylbenzenecarboperoxoate
PubChem CID139901037
Molecular FormulaC37H50O9
Molecular Weight638.80 g/mol
Exact Mass638.35
IUPAC Name[2-methyl-2-[1-methyl-2-(3-methylbenzoyl)peroxy-4-propan-2-ylcyclohexyl]oxycarbonyloxy-5-propan-2-ylcyclohexyl] 3-methylbenzenecarboperoxoate
SMILESCc1cccc(C(=O)OOC2CC(C(C)C)CCC2(C)OC(=O)OC2(C)CCC(C(C)C)CC2OOC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C37H50O9/c1-23(2)27-15-17-36(7,31(21-27)43-45-33(38)29-13-9-11-25(5)19-29)41-35(40)42-37(8)18-16-28(24(3)4)22-32(37)44-46-34(39)30-14-10-12-26(6)20-30/h9-14,19-20,23-24,27-28,31-32H,15-18,21-22H2,1-8H3
InChIKeyLALASBFXXIASRF-UHFFFAOYSA-N
XLogP8.50
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.80
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-methyl-2-[1-methyl-2-(3-methylbenzoyl)peroxy-4-propan-2-ylcyclohexyl]oxycarbonyloxy-5-propan-2-ylcyclohexyl] 3-methylbenzenecarboperoxoate with MolForge

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Related Compounds

[2,5-dimethyl-2-(3-phenylbenzoyl)peroxycyclohexyl] 3-phenylbenzenecarboperoxoate
CID 173267930
[2-methyl-2-(2-methylpropyl)cyclopentyl] 3-methylbenzoate
CID 91524771
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 7382068
(3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene
CID 175518678
2-cyclopropyl-2-hydroxy-1-(3-methylphenyl)ethanone
CID 103455848
cyclobutyl 3-methylbenzoate
CID 530470
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 8708674
(2-ethoxycarbonyl-2-methylcyclopentyl) 3-methylbenzoate
CID 69200136
[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3-methylbenzoate
CID 11870132
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382043
(2-hydroperoxy-1-methyl-4-propan-2-ylcyclohexyl)benzene
CID 88847490
(2-benzyl-2-ethylcyclopentyl) 3-methylbenzoate
CID 91052277

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[1-methyl-2-(3-methylbenzoyl)peroxy-4-propan-2-ylcyclohexyl]oxycarbonyloxy-5-propan-2-ylcyclohexyl] 3-methylbenzenecarboperoxoate?
The IUPAC name of [2-methyl-2-[1-methyl-2-(3-methylbenzoyl)peroxy-4-propan-2-ylcyclohexyl]oxycarbonyloxy-5-propan-2-ylcyclohexyl] 3-methylbenzenecarboperoxoate (CID 139901037) is [2-methyl-2-[1-methyl-2-(3-methylbenzoyl)peroxy-4-propan-2-ylcyclohexyl]oxycarbonyloxy-5-propan-2-ylcyclohexyl] 3-methylbenzenecarboperoxoate.
What is the SMILES notation for [2-methyl-2-[1-methyl-2-(3-methylbenzoyl)peroxy-4-propan-2-ylcyclohexyl]oxycarbonyloxy-5-propan-2-ylcyclohexyl] 3-methylbenzenecarboperoxoate?
The canonical SMILES for [2-methyl-2-[1-methyl-2-(3-methylbenzoyl)peroxy-4-propan-2-ylcyclohexyl]oxycarbonyloxy-5-propan-2-ylcyclohexyl] 3-methylbenzenecarboperoxoate is Cc1cccc(C(=O)OOC2CC(C(C)C)CCC2(C)OC(=O)OC2(C)CCC(C(C)C)CC2OOC(=O)c2cccc(C)c2)c1.
What is the InChIKey of [2-methyl-2-[1-methyl-2-(3-methylbenzoyl)peroxy-4-propan-2-ylcyclohexyl]oxycarbonyloxy-5-propan-2-ylcyclohexyl] 3-methylbenzenecarboperoxoate?
The InChIKey is LALASBFXXIASRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50O9/c1-23(2)27-15-17-36(7,31(21-27)43-45-33(38)29-13-9-11-25(5)19-29)41-35(40)42-37(8)18-16-28(24(3)4)22-32(37)44-46-34(39)30-14-10-12-26(6)20-30/h9-14,19-20,23-24,27-28,31-32H,15-18,21-22H2,1-8H3.
What are the key properties of [2-methyl-2-[1-methyl-2-(3-methylbenzoyl)peroxy-4-propan-2-ylcyclohexyl]oxycarbonyloxy-5-propan-2-ylcyclohexyl] 3-methylbenzenecarboperoxoate?
[2-methyl-2-[1-methyl-2-(3-methylbenzoyl)peroxy-4-propan-2-ylcyclohexyl]oxycarbonyloxy-5-propan-2-ylcyclohexyl] 3-methylbenzenecarboperoxoate has a molecular weight of 638.80 g/mol, XLogP of 8.50, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-[1-methyl-2-(3-methylbenzoyl)peroxy-4-propan-2-ylcyclohexyl]oxycarbonyloxy-5-propan-2-ylcyclohexyl] 3-methylbenzenecarboperoxoate is sourced from PubChem (CID 139901037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).