1-[7-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]oxyhept-1-en-2-ylperoxy]-4-methylbenzene

C34H54O3 — CID 59265441

IUPAC1-[7-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]oxyhept-1-en-2-ylperoxy]-4-methylbenzene
SMILESC=C(CCCCCOC1CCC(C2CCC(C3CCC(CC)CC3)CC2)CC1)OOc1ccc(C)cc1
InChIInChI=1S/C34H54O3/c1-4-28-11-13-29(14-12-28)30-15-17-31(18-16-30)32-19-23-33(24-20-32)35-25-7-5-6-8-27(3)36-37-34-21-9-26(2)10-22-34/h9-10,21-22,28-33H,3-8,11-20,23-25H2,1-2H3
InChIKeyNGFDRCOPXZNMOZ-UHFFFAOYSA-N
MW510.80 g/mol
LogP9.98
Rot. Bonds13

About 1-[7-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]oxyhept-1-en-2-ylperoxy]-4-methylbenzene

1-[7-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]oxyhept-1-en-2-ylperoxy]-4-methylbenzene (PubChem CID 59265441) has the molecular formula C34H54O3 and a molecular weight of 510.80 g/mol. Its IUPAC name is 1-[7-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]oxyhept-1-en-2-ylperoxy]-4-methylbenzene.

Molecular Properties

Compound Name1-[7-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]oxyhept-1-en-2-ylperoxy]-4-methylbenzene
PubChem CID59265441
Molecular FormulaC34H54O3
Molecular Weight510.80 g/mol
Exact Mass510.41
IUPAC Name1-[7-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]oxyhept-1-en-2-ylperoxy]-4-methylbenzene
SMILESC=C(CCCCCOC1CCC(C2CCC(C3CCC(CC)CC3)CC2)CC1)OOc1ccc(C)cc1
InChIInChI=1S/C34H54O3/c1-4-28-11-13-29(14-12-28)30-15-17-31(18-16-30)32-19-23-33(24-20-32)35-25-7-5-6-8-27(3)36-37-34-21-9-26(2)10-22-34/h9-10,21-22,28-33H,3-8,11-20,23-25H2,1-2H3
InChIKeyNGFDRCOPXZNMOZ-UHFFFAOYSA-N
XLogP9.98
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.80
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-[7-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]oxyhept-1-en-2-ylperoxy]-4-methylbenzene with MolForge

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Related Compounds

1-methyl-4-[6-[4-[4-[4-(4-methylcyclohexyl)cyclohexyl]oxybutoxy]cyclohexyl]oxyhexoxy]benzene
CID 59265557
1-ethyl-4-(4-octoxycyclohexyl)cyclohexane
CID 18605379
4-O-but-1-en-2-yl 1-O-[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate
CID 59498900
1-ethyl-4-hexoxycyclohexane
CID 142019346
[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] 4-(but-3-enylperoxymethyl)cyclohexane-1-carboxylate
CID 88591300
1-(2-cyclopropyloxyethoxy)-4-methylbenzene
CID 153135187
[4-[4-[4-(4-butoxycyclohexyl)butyl]cyclohexyl]cyclohexyl] 2-fluoro-4-methylbenzoate;1,2-dimethyl-4-[4-[2-[4-(4-undecylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]benzene;1-[7-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]oxyhept-1-en-2-ylperoxy]-4-methylbenzene;1-(4-ethylphenyl)-2-fluoro-4-[4-[4-(4-methylcyclohexyl)oxybutoxy]cyclohexyl]benzene;3-[4-(4-hexylcyclohexyl)phenoxy]-1-[4-(4-methylcyclohexyl)cyclohexyl]propan-1-ol;1-[(1E,3E)-4-methoxybuta-1,3-dienoxy]-4-[6-[4-[[4-(4-methylcyclohexyl)cyclohexyl]peroxymethyl]phenoxy]hexoxy]benzene;1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]benzene;1-methyl-4-[6-[4-[4-[4-(4-methylcyclohexyl)cyclohexyl]oxybutoxy]cyclohexyl]oxyhexoxy]benzene;1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene;1-methyl-4-[6-[4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenoxy]hexoxy]benzene;[4-[4-[4-[3-(4-methylphenoxy)propoxy]phenyl]butyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate
CID 159630976
1-(4-ethylcyclohexyl)-2-methyl-4-[(4-nonoxycyclohexyl)methoxy]benzene;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;[4-[4-[7-(4-pentoxycyclohexyl)heptyl]phenyl]cyclohexyl] pentanoate
CID 90897294
1-but-2-enyl-4-(4-butoxycyclohexyl)cyclohexane
CID 57032891
1-butoxy-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 71106589
2-methyl-1-[4-(4-methylcyclohexyl)oxybutoxy]-4-[(4-methylphenyl)peroxymethyl]benzene
CID 59265327
1-methyl-4-[[4-[3-(4-methylcyclohexyl)oxypropoxy]phenoxy]methyl]benzene
CID 59265586

Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]oxyhept-1-en-2-ylperoxy]-4-methylbenzene?
The IUPAC name of 1-[7-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]oxyhept-1-en-2-ylperoxy]-4-methylbenzene (CID 59265441) is 1-[7-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]oxyhept-1-en-2-ylperoxy]-4-methylbenzene.
What is the SMILES notation for 1-[7-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]oxyhept-1-en-2-ylperoxy]-4-methylbenzene?
The canonical SMILES for 1-[7-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]oxyhept-1-en-2-ylperoxy]-4-methylbenzene is C=C(CCCCCOC1CCC(C2CCC(C3CCC(CC)CC3)CC2)CC1)OOc1ccc(C)cc1.
What is the InChIKey of 1-[7-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]oxyhept-1-en-2-ylperoxy]-4-methylbenzene?
The InChIKey is NGFDRCOPXZNMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O3/c1-4-28-11-13-29(14-12-28)30-15-17-31(18-16-30)32-19-23-33(24-20-32)35-25-7-5-6-8-27(3)36-37-34-21-9-26(2)10-22-34/h9-10,21-22,28-33H,3-8,11-20,23-25H2,1-2H3.
What are the key properties of 1-[7-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]oxyhept-1-en-2-ylperoxy]-4-methylbenzene?
1-[7-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]oxyhept-1-en-2-ylperoxy]-4-methylbenzene has a molecular weight of 510.80 g/mol, XLogP of 9.98, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]oxyhept-1-en-2-ylperoxy]-4-methylbenzene is sourced from PubChem (CID 59265441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).