1-[[4-hydroperoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl]peroxymethyl]-4-(4-pentylcyclohexyl)cyclohexane

C39H72O4 — CID 140780657

IUPAC1-[[4-hydroperoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl]peroxymethyl]-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(C2CCC(COOC(C)CC(OO)C3CCC(C4CCC(CCCCC)CC4)CC3)CC2)CC1
InChIInChI=1S/C39H72O4/c1-4-6-8-10-31-12-18-34(19-13-31)36-22-16-33(17-23-36)29-41-43-30(3)28-39(42-40)38-26-24-37(25-27-38)35-20-14-32(15-21-35)11-9-7-5-2/h30-40H,4-29H2,1-3H3
InChIKeyCTOOUKQLSVPIPI-UHFFFAOYSA-N
MW605.00 g/mol
LogP11.96
Rot. Bonds18

About 1-[[4-hydroperoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl]peroxymethyl]-4-(4-pentylcyclohexyl)cyclohexane

1-[[4-hydroperoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl]peroxymethyl]-4-(4-pentylcyclohexyl)cyclohexane (PubChem CID 140780657) has the molecular formula C39H72O4 and a molecular weight of 605.00 g/mol. Its IUPAC name is 1-[[4-hydroperoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl]peroxymethyl]-4-(4-pentylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[[4-hydroperoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl]peroxymethyl]-4-(4-pentylcyclohexyl)cyclohexane
PubChem CID140780657
Molecular FormulaC39H72O4
Molecular Weight605.00 g/mol
Exact Mass604.54
IUPAC Name1-[[4-hydroperoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl]peroxymethyl]-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(C2CCC(COOC(C)CC(OO)C3CCC(C4CCC(CCCCC)CC4)CC3)CC2)CC1
InChIInChI=1S/C39H72O4/c1-4-6-8-10-31-12-18-34(19-13-31)36-22-16-33(17-23-36)29-41-43-30(3)28-39(42-40)38-26-24-37(25-27-38)35-20-14-32(15-21-35)11-9-7-5-2/h30-40H,4-29H2,1-3H3
InChIKeyCTOOUKQLSVPIPI-UHFFFAOYSA-N
XLogP11.96
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.00
LogP ≤ 511.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 59307257
[2-cyclohexyl-2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23399389
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-heptyl-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
CID 19850398
1-(difluoromethyl)-4-(4-heptylcyclohexyl)cyclohexane
CID 18659068
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1-(1,2-dibromoethyl)-4-(4-heptylcyclohexyl)cyclohexane
CID 141109474
1-pentyl-4-[4-(1-prop-2-enoxyethyl)cyclohexyl]cyclohexane
CID 19800711
CID 20632247
CID 20632247
1-(2-fluoroethenoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54314103

Frequently Asked Questions

What is the IUPAC name of 1-[[4-hydroperoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl]peroxymethyl]-4-(4-pentylcyclohexyl)cyclohexane?
The IUPAC name of 1-[[4-hydroperoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl]peroxymethyl]-4-(4-pentylcyclohexyl)cyclohexane (CID 140780657) is 1-[[4-hydroperoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl]peroxymethyl]-4-(4-pentylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[[4-hydroperoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl]peroxymethyl]-4-(4-pentylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[[4-hydroperoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl]peroxymethyl]-4-(4-pentylcyclohexyl)cyclohexane is CCCCCC1CCC(C2CCC(COOC(C)CC(OO)C3CCC(C4CCC(CCCCC)CC4)CC3)CC2)CC1.
What is the InChIKey of 1-[[4-hydroperoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl]peroxymethyl]-4-(4-pentylcyclohexyl)cyclohexane?
The InChIKey is CTOOUKQLSVPIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H72O4/c1-4-6-8-10-31-12-18-34(19-13-31)36-22-16-33(17-23-36)29-41-43-30(3)28-39(42-40)38-26-24-37(25-27-38)35-20-14-32(15-21-35)11-9-7-5-2/h30-40H,4-29H2,1-3H3.
What are the key properties of 1-[[4-hydroperoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl]peroxymethyl]-4-(4-pentylcyclohexyl)cyclohexane?
1-[[4-hydroperoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl]peroxymethyl]-4-(4-pentylcyclohexyl)cyclohexane has a molecular weight of 605.00 g/mol, XLogP of 11.96, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-hydroperoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl]peroxymethyl]-4-(4-pentylcyclohexyl)cyclohexane is sourced from PubChem (CID 140780657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).