1-(5-hydroperoxyhept-6-enoxy)-4-[hydroperoxy-[4-(4-propylcyclohexyl)cyclohexyl]methyl]cyclohexane

C29H52O5 — CID 87693203

IUPAC1-(5-hydroperoxyhept-6-enoxy)-4-[hydroperoxy-[4-(4-propylcyclohexyl)cyclohexyl]methyl]cyclohexane
SMILESC=CC(CCCCOC1CCC(C(OO)C2CCC(C3CCC(CCC)CC3)CC2)CC1)OO
InChIInChI=1S/C29H52O5/c1-3-7-22-9-11-23(12-10-22)24-13-15-25(16-14-24)29(34-31)26-17-19-28(20-18-26)32-21-6-5-8-27(4-2)33-30/h4,22-31H,2-3,5-21H2,1H3
InChIKeyCBMPGSBLGWSZFL-UHFFFAOYSA-N
MW480.73 g/mol
LogP8.05
Rot. Bonds14

About 1-(5-hydroperoxyhept-6-enoxy)-4-[hydroperoxy-[4-(4-propylcyclohexyl)cyclohexyl]methyl]cyclohexane

1-(5-hydroperoxyhept-6-enoxy)-4-[hydroperoxy-[4-(4-propylcyclohexyl)cyclohexyl]methyl]cyclohexane (PubChem CID 87693203) has the molecular formula C29H52O5 and a molecular weight of 480.73 g/mol. Its IUPAC name is 1-(5-hydroperoxyhept-6-enoxy)-4-[hydroperoxy-[4-(4-propylcyclohexyl)cyclohexyl]methyl]cyclohexane.

Molecular Properties

Compound Name1-(5-hydroperoxyhept-6-enoxy)-4-[hydroperoxy-[4-(4-propylcyclohexyl)cyclohexyl]methyl]cyclohexane
PubChem CID87693203
Molecular FormulaC29H52O5
Molecular Weight480.73 g/mol
Exact Mass480.38
IUPAC Name1-(5-hydroperoxyhept-6-enoxy)-4-[hydroperoxy-[4-(4-propylcyclohexyl)cyclohexyl]methyl]cyclohexane
SMILESC=CC(CCCCOC1CCC(C(OO)C2CCC(C3CCC(CCC)CC3)CC2)CC1)OO
InChIInChI=1S/C29H52O5/c1-3-7-22-9-11-23(12-10-22)24-13-15-25(16-14-24)29(34-31)26-17-19-28(20-18-26)32-21-6-5-8-27(4-2)33-30/h4,22-31H,2-3,5-21H2,1H3
InChIKeyCBMPGSBLGWSZFL-UHFFFAOYSA-N
XLogP8.05
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.73
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(5-hydroperoxyhept-6-enoxy)-4-[hydroperoxy-[4-(4-propylcyclohexyl)cyclohexyl]methyl]cyclohexane?
The IUPAC name of 1-(5-hydroperoxyhept-6-enoxy)-4-[hydroperoxy-[4-(4-propylcyclohexyl)cyclohexyl]methyl]cyclohexane (CID 87693203) is 1-(5-hydroperoxyhept-6-enoxy)-4-[hydroperoxy-[4-(4-propylcyclohexyl)cyclohexyl]methyl]cyclohexane.
What is the SMILES notation for 1-(5-hydroperoxyhept-6-enoxy)-4-[hydroperoxy-[4-(4-propylcyclohexyl)cyclohexyl]methyl]cyclohexane?
The canonical SMILES for 1-(5-hydroperoxyhept-6-enoxy)-4-[hydroperoxy-[4-(4-propylcyclohexyl)cyclohexyl]methyl]cyclohexane is C=CC(CCCCOC1CCC(C(OO)C2CCC(C3CCC(CCC)CC3)CC2)CC1)OO.
What is the InChIKey of 1-(5-hydroperoxyhept-6-enoxy)-4-[hydroperoxy-[4-(4-propylcyclohexyl)cyclohexyl]methyl]cyclohexane?
The InChIKey is CBMPGSBLGWSZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O5/c1-3-7-22-9-11-23(12-10-22)24-13-15-25(16-14-24)29(34-31)26-17-19-28(20-18-26)32-21-6-5-8-27(4-2)33-30/h4,22-31H,2-3,5-21H2,1H3.
What are the key properties of 1-(5-hydroperoxyhept-6-enoxy)-4-[hydroperoxy-[4-(4-propylcyclohexyl)cyclohexyl]methyl]cyclohexane?
1-(5-hydroperoxyhept-6-enoxy)-4-[hydroperoxy-[4-(4-propylcyclohexyl)cyclohexyl]methyl]cyclohexane has a molecular weight of 480.73 g/mol, XLogP of 8.05, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroperoxyhept-6-enoxy)-4-[hydroperoxy-[4-(4-propylcyclohexyl)cyclohexyl]methyl]cyclohexane is sourced from PubChem (CID 87693203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).