[9-methyl-7-[[4-[6-(oxiran-2-yl)hexyl]cyclohexyl]methylperoxy]-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexyl]cyclohexane-1-carboxylate

C44H62O6 — CID 21044898

IUPAC[9-methyl-7-[[4-[6-(oxiran-2-yl)hexyl]cyclohexyl]methylperoxy]-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexyl]cyclohexane-1-carboxylate
SMILESCC1c2cc(OOCC3CCC(CCCCCCC4CO4)CC3)ccc2-c2ccc(OC(=O)C3CCC(CCCCCCC4CO4)CC3)cc21
InChIInChI=1S/C44H62O6/c1-31-42-26-36(49-44(45)35-20-18-33(19-21-35)11-7-3-5-9-13-39-30-47-39)22-24-40(42)41-25-23-37(27-43(31)41)50-48-28-34-16-14-32(15-17-34)10-6-2-4-8-12-38-29-46-38/h22-27,31-35,38-39H,2-21,28-30H2,1H3
InChIKeyQNDMYNGZTJLGQQ-UHFFFAOYSA-N
MW686.97 g/mol
LogP11.13
Rot. Bonds20

About [9-methyl-7-[[4-[6-(oxiran-2-yl)hexyl]cyclohexyl]methylperoxy]-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexyl]cyclohexane-1-carboxylate

[9-methyl-7-[[4-[6-(oxiran-2-yl)hexyl]cyclohexyl]methylperoxy]-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexyl]cyclohexane-1-carboxylate (PubChem CID 21044898) has the molecular formula C44H62O6 and a molecular weight of 686.97 g/mol. Its IUPAC name is [9-methyl-7-[[4-[6-(oxiran-2-yl)hexyl]cyclohexyl]methylperoxy]-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[9-methyl-7-[[4-[6-(oxiran-2-yl)hexyl]cyclohexyl]methylperoxy]-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexyl]cyclohexane-1-carboxylate
PubChem CID21044898
Molecular FormulaC44H62O6
Molecular Weight686.97 g/mol
Exact Mass686.45
IUPAC Name[9-methyl-7-[[4-[6-(oxiran-2-yl)hexyl]cyclohexyl]methylperoxy]-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexyl]cyclohexane-1-carboxylate
SMILESCC1c2cc(OOCC3CCC(CCCCCCC4CO4)CC3)ccc2-c2ccc(OC(=O)C3CCC(CCCCCCC4CO4)CC3)cc21
InChIInChI=1S/C44H62O6/c1-31-42-26-36(49-44(45)35-20-18-33(19-21-35)11-7-3-5-9-13-39-30-47-39)22-24-40(42)41-25-23-37(27-43(31)41)50-48-28-34-16-14-32(15-17-34)10-6-2-4-8-12-38-29-46-38/h22-27,31-35,38-39H,2-21,28-30H2,1H3
InChIKeyQNDMYNGZTJLGQQ-UHFFFAOYSA-N
XLogP11.13
TPSA69.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.97
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [9-methyl-7-[[4-[6-(oxiran-2-yl)hexyl]cyclohexyl]methylperoxy]-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

[9-methyl-7-[[4-[3-(oxiran-2-yl)propyl]cyclohex-3-en-1-yl]methylperoxy]-9H-fluoren-2-yl] 4-[2-(oxiran-2-yl)ethyl]cyclohex-3-ene-1-carboxylate
CID 21044882
[9-methyl-7-(4-pentylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586767
[9-methyl-7-(4-methylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-methylcyclohexane-1-carboxylate
CID 126692784
[9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 59318843
[7-(4-hexylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-[5-(oxiran-2-yl)pentoxy]benzoate
CID 58586901
[9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 58776340
[9-methyl-7-[[4-[5-(oxiran-2-yl)pentoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-chloro-4-[3-(oxiran-2-yl)propoxy]benzoate
CID 21044894
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate
CID 22359273
(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate
CID 139853971
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859

Frequently Asked Questions

What is the IUPAC name of [9-methyl-7-[[4-[6-(oxiran-2-yl)hexyl]cyclohexyl]methylperoxy]-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexyl]cyclohexane-1-carboxylate?
The IUPAC name of [9-methyl-7-[[4-[6-(oxiran-2-yl)hexyl]cyclohexyl]methylperoxy]-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexyl]cyclohexane-1-carboxylate (CID 21044898) is [9-methyl-7-[[4-[6-(oxiran-2-yl)hexyl]cyclohexyl]methylperoxy]-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [9-methyl-7-[[4-[6-(oxiran-2-yl)hexyl]cyclohexyl]methylperoxy]-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexyl]cyclohexane-1-carboxylate?
The canonical SMILES for [9-methyl-7-[[4-[6-(oxiran-2-yl)hexyl]cyclohexyl]methylperoxy]-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexyl]cyclohexane-1-carboxylate is CC1c2cc(OOCC3CCC(CCCCCCC4CO4)CC3)ccc2-c2ccc(OC(=O)C3CCC(CCCCCCC4CO4)CC3)cc21.
What is the InChIKey of [9-methyl-7-[[4-[6-(oxiran-2-yl)hexyl]cyclohexyl]methylperoxy]-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexyl]cyclohexane-1-carboxylate?
The InChIKey is QNDMYNGZTJLGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62O6/c1-31-42-26-36(49-44(45)35-20-18-33(19-21-35)11-7-3-5-9-13-39-30-47-39)22-24-40(42)41-25-23-37(27-43(31)41)50-48-28-34-16-14-32(15-17-34)10-6-2-4-8-12-38-29-46-38/h22-27,31-35,38-39H,2-21,28-30H2,1H3.
What are the key properties of [9-methyl-7-[[4-[6-(oxiran-2-yl)hexyl]cyclohexyl]methylperoxy]-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexyl]cyclohexane-1-carboxylate?
[9-methyl-7-[[4-[6-(oxiran-2-yl)hexyl]cyclohexyl]methylperoxy]-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexyl]cyclohexane-1-carboxylate has a molecular weight of 686.97 g/mol, XLogP of 11.13, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-methyl-7-[[4-[6-(oxiran-2-yl)hexyl]cyclohexyl]methylperoxy]-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 21044898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).