(1Z)-1-[[2,3-dihexyl-6-(8-hydroperoxyoctyl)cyclohexyl]methylidene]-2-(hydroperoxymethyl)cyclooctane

C36H68O4 — CID 58934345

IUPAC(1Z)-1-[[2,3-dihexyl-6-(8-hydroperoxyoctyl)cyclohexyl]methylidene]-2-(hydroperoxymethyl)cyclooctane
SMILESCCCCCCC1CCC(CCCCCCCCOO)C(/C=C2/CCCCCCC2COO)C1CCCCCC
InChIInChI=1S/C36H68O4/c1-3-5-7-15-21-31-26-27-32(22-16-11-9-10-14-20-28-39-37)36(35(31)25-19-8-6-4-2)29-33-23-17-12-13-18-24-34(33)30-40-38/h29,31-32,34-38H,3-28,30H2,1-2H3/b33-29-
InChIKeyMDYKBDLBQZXIEJ-IYOYZZHUSA-N
MW564.94 g/mol
LogP11.79
Rot. Bonds22

About (1Z)-1-[[2,3-dihexyl-6-(8-hydroperoxyoctyl)cyclohexyl]methylidene]-2-(hydroperoxymethyl)cyclooctane

(1Z)-1-[[2,3-dihexyl-6-(8-hydroperoxyoctyl)cyclohexyl]methylidene]-2-(hydroperoxymethyl)cyclooctane (PubChem CID 58934345) has the molecular formula C36H68O4 and a molecular weight of 564.94 g/mol. Its IUPAC name is (1Z)-1-[[2,3-dihexyl-6-(8-hydroperoxyoctyl)cyclohexyl]methylidene]-2-(hydroperoxymethyl)cyclooctane.

Molecular Properties

Compound Name(1Z)-1-[[2,3-dihexyl-6-(8-hydroperoxyoctyl)cyclohexyl]methylidene]-2-(hydroperoxymethyl)cyclooctane
PubChem CID58934345
Molecular FormulaC36H68O4
Molecular Weight564.94 g/mol
Exact Mass564.51
IUPAC Name(1Z)-1-[[2,3-dihexyl-6-(8-hydroperoxyoctyl)cyclohexyl]methylidene]-2-(hydroperoxymethyl)cyclooctane
SMILESCCCCCCC1CCC(CCCCCCCCOO)C(/C=C2/CCCCCCC2COO)C1CCCCCC
InChIInChI=1S/C36H68O4/c1-3-5-7-15-21-31-26-27-32(22-16-11-9-10-14-20-28-39-37)36(35(31)25-19-8-6-4-2)29-33-23-17-12-13-18-24-34(33)30-40-38/h29,31-32,34-38H,3-28,30H2,1-2H3/b33-29-
InChIKeyMDYKBDLBQZXIEJ-IYOYZZHUSA-N
XLogP11.79
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.94
LogP ≤ 511.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze (1Z)-1-[[2,3-dihexyl-6-(8-hydroperoxyoctyl)cyclohexyl]methylidene]-2-(hydroperoxymethyl)cyclooctane with MolForge

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Related Compounds

(1E)-1-[[2,3-dihexyl-6-(8-methoxyoctyl)cyclohexyl]methylidene]-2-(methoxymethyl)cyclooctane
CID 158794691
1,2-dihexyl-3-(10-hydroperoxydec-1-enyl)-4-(8-hydroperoxyoctyl)cyclohexane
CID 91411408
[(2E)-2-[[3,4-dihexyl-13-(hydroperoxymethyl)spiro[5.7]tridecan-5-yl]methylidene]cyclooctyl]methoxyphosphane
CID 159758852
carbonic acid;1-hydroperoxydocosane
CID 175324088
1-hydroperoxyheptadecane
CID 123893325
2-nonylcyclododecan-1-one
CID 14296722
bis(1-hydroperoxytetradecane) dicarbonate
CID 18381164
8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535
N-(2-dodecylcyclohexylidene)hydroxylamine
CID 2729436
cyclohexane;2-cyclohexylethyl acetate;cyclopentadecanone;tetradecane
CID 174845633
2-[[2-(7-carboxyheptyl)-6-ethyl-5-hexylcyclohex-3-en-1-yl]methylidene]cyclooctane-1-carboxylic acid
CID 58883773
(2,3-dihexyl-6-nonylcyclohexyl)methanamine
CID 161402447

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[[2,3-dihexyl-6-(8-hydroperoxyoctyl)cyclohexyl]methylidene]-2-(hydroperoxymethyl)cyclooctane?
The IUPAC name of (1Z)-1-[[2,3-dihexyl-6-(8-hydroperoxyoctyl)cyclohexyl]methylidene]-2-(hydroperoxymethyl)cyclooctane (CID 58934345) is (1Z)-1-[[2,3-dihexyl-6-(8-hydroperoxyoctyl)cyclohexyl]methylidene]-2-(hydroperoxymethyl)cyclooctane.
What is the SMILES notation for (1Z)-1-[[2,3-dihexyl-6-(8-hydroperoxyoctyl)cyclohexyl]methylidene]-2-(hydroperoxymethyl)cyclooctane?
The canonical SMILES for (1Z)-1-[[2,3-dihexyl-6-(8-hydroperoxyoctyl)cyclohexyl]methylidene]-2-(hydroperoxymethyl)cyclooctane is CCCCCCC1CCC(CCCCCCCCOO)C(/C=C2/CCCCCCC2COO)C1CCCCCC.
What is the InChIKey of (1Z)-1-[[2,3-dihexyl-6-(8-hydroperoxyoctyl)cyclohexyl]methylidene]-2-(hydroperoxymethyl)cyclooctane?
The InChIKey is MDYKBDLBQZXIEJ-IYOYZZHUSA-N. The full InChI is InChI=1S/C36H68O4/c1-3-5-7-15-21-31-26-27-32(22-16-11-9-10-14-20-28-39-37)36(35(31)25-19-8-6-4-2)29-33-23-17-12-13-18-24-34(33)30-40-38/h29,31-32,34-38H,3-28,30H2,1-2H3/b33-29-.
What are the key properties of (1Z)-1-[[2,3-dihexyl-6-(8-hydroperoxyoctyl)cyclohexyl]methylidene]-2-(hydroperoxymethyl)cyclooctane?
(1Z)-1-[[2,3-dihexyl-6-(8-hydroperoxyoctyl)cyclohexyl]methylidene]-2-(hydroperoxymethyl)cyclooctane has a molecular weight of 564.94 g/mol, XLogP of 11.79, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[[2,3-dihexyl-6-(8-hydroperoxyoctyl)cyclohexyl]methylidene]-2-(hydroperoxymethyl)cyclooctane is sourced from PubChem (CID 58934345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).