1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)cyclohexane

C27H48O2 — CID 54518923

IUPAC1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)cyclohexane
SMILESCC1CCC(C2CCC(C(OO)C3CCC(C4CCC(C)CC4)CC3)CC2)CC1
InChIInChI=1S/C27H48O2/c1-19-3-7-21(8-4-19)23-11-15-25(16-12-23)27(29-28)26-17-13-24(14-18-26)22-9-5-20(2)6-10-22/h19-28H,3-18H2,1-2H3
InChIKeyYOJMZVWMGCMGFJ-UHFFFAOYSA-N
MW404.68 g/mol
LogP8.11
Rot. Bonds5

About 1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)cyclohexane

1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)cyclohexane (PubChem CID 54518923) has the molecular formula C27H48O2 and a molecular weight of 404.68 g/mol. Its IUPAC name is 1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)cyclohexane
PubChem CID54518923
Molecular FormulaC27H48O2
Molecular Weight404.68 g/mol
Exact Mass404.37
IUPAC Name1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)cyclohexane
SMILESCC1CCC(C2CCC(C(OO)C3CCC(C4CCC(C)CC4)CC3)CC2)CC1
InChIInChI=1S/C27H48O2/c1-19-3-7-21(8-4-19)23-11-15-25(16-12-23)27(29-28)26-17-13-24(14-18-26)22-9-5-20(2)6-10-22/h19-28H,3-18H2,1-2H3
InChIKeyYOJMZVWMGCMGFJ-UHFFFAOYSA-N
XLogP8.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)cyclohexane?
The IUPAC name of 1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)cyclohexane (CID 54518923) is 1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)cyclohexane is CC1CCC(C2CCC(C(OO)C3CCC(C4CCC(C)CC4)CC3)CC2)CC1.
What is the InChIKey of 1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)cyclohexane?
The InChIKey is YOJMZVWMGCMGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O2/c1-19-3-7-21(8-4-19)23-11-15-25(16-12-23)27(29-28)26-17-13-24(14-18-26)22-9-5-20(2)6-10-22/h19-28H,3-18H2,1-2H3.
What are the key properties of 1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)cyclohexane?
1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)cyclohexane has a molecular weight of 404.68 g/mol, XLogP of 8.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)cyclohexane is sourced from PubChem (CID 54518923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).