1,2-dihexyl-3-(10-hydroperoxydec-1-enyl)-4-(8-hydroperoxyoctyl)cyclohexane

C36H70O4 — CID 91411408

IUPAC1,2-dihexyl-3-(10-hydroperoxydec-1-enyl)-4-(8-hydroperoxyoctyl)cyclohexane
SMILESCCCCCCC1CCC(CCCCCCCCOO)C(C=CCCCCCCCCOO)C1CCCCCC
InChIInChI=1S/C36H70O4/c1-3-5-7-19-25-33-29-30-34(26-20-15-12-14-18-24-32-40-38)36(35(33)27-21-8-6-4-2)28-22-16-11-9-10-13-17-23-31-39-37/h22,28,33-38H,3-21,23-27,29-32H2,1-2H3
InChIKeyHIYZURPHPSBXBF-UHFFFAOYSA-N
MW566.95 g/mol
LogP12.18
Rot. Bonds29

About 1,2-dihexyl-3-(10-hydroperoxydec-1-enyl)-4-(8-hydroperoxyoctyl)cyclohexane

1,2-dihexyl-3-(10-hydroperoxydec-1-enyl)-4-(8-hydroperoxyoctyl)cyclohexane (PubChem CID 91411408) has the molecular formula C36H70O4 and a molecular weight of 566.95 g/mol. Its IUPAC name is 1,2-dihexyl-3-(10-hydroperoxydec-1-enyl)-4-(8-hydroperoxyoctyl)cyclohexane.

Molecular Properties

Compound Name1,2-dihexyl-3-(10-hydroperoxydec-1-enyl)-4-(8-hydroperoxyoctyl)cyclohexane
PubChem CID91411408
Molecular FormulaC36H70O4
Molecular Weight566.95 g/mol
Exact Mass566.53
IUPAC Name1,2-dihexyl-3-(10-hydroperoxydec-1-enyl)-4-(8-hydroperoxyoctyl)cyclohexane
SMILESCCCCCCC1CCC(CCCCCCCCOO)C(C=CCCCCCCCCOO)C1CCCCCC
InChIInChI=1S/C36H70O4/c1-3-5-7-19-25-33-29-30-34(26-20-15-12-14-18-24-32-40-38)36(35(33)27-21-8-6-4-2)28-22-16-11-9-10-13-17-23-31-39-37/h22,28,33-38H,3-21,23-27,29-32H2,1-2H3
InChIKeyHIYZURPHPSBXBF-UHFFFAOYSA-N
XLogP12.18
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.95
LogP ≤ 512.18
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'}

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Related Compounds

(1Z)-1-[[2,3-dihexyl-6-(8-hydroperoxyoctyl)cyclohexyl]methylidene]-2-(hydroperoxymethyl)cyclooctane
CID 58934345
18-hydroperoxyoctadeca-6,9-diene
CID 54146645
1-hydroperoxydec-5-ene
CID 91009595
trans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane
CID 57208153
trans-(1S,2S)-1-hexyl-2-oct-1-enylcyclopentane
CID 54258252
trans-(1S,2S)-1-dec-1-enyl-2-hexylcyclopentane
CID 54565443
7-[(2R,3R,5S)-2-(8-ethoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoic acid
CID 57191528
1-hydroperoxyheptadecane
CID 123893325
(1S,2R,3S)-2-(7-hydroxyhepta-4,6-dienyl)-3-octylcyclopentan-1-ol
CID 154376350
7-[2-[(E)-oct-1-enyl]cyclopentyl]heptanamide
CID 21403181
(1E)-1-[[2,3-dihexyl-6-(8-methoxyoctyl)cyclohexyl]methylidene]-2-(methoxymethyl)cyclooctane
CID 158794691
bis(1-hydroperoxytetradecane) dicarbonate
CID 18381164

Frequently Asked Questions

What is the IUPAC name of 1,2-dihexyl-3-(10-hydroperoxydec-1-enyl)-4-(8-hydroperoxyoctyl)cyclohexane?
The IUPAC name of 1,2-dihexyl-3-(10-hydroperoxydec-1-enyl)-4-(8-hydroperoxyoctyl)cyclohexane (CID 91411408) is 1,2-dihexyl-3-(10-hydroperoxydec-1-enyl)-4-(8-hydroperoxyoctyl)cyclohexane.
What is the SMILES notation for 1,2-dihexyl-3-(10-hydroperoxydec-1-enyl)-4-(8-hydroperoxyoctyl)cyclohexane?
The canonical SMILES for 1,2-dihexyl-3-(10-hydroperoxydec-1-enyl)-4-(8-hydroperoxyoctyl)cyclohexane is CCCCCCC1CCC(CCCCCCCCOO)C(C=CCCCCCCCCOO)C1CCCCCC.
What is the InChIKey of 1,2-dihexyl-3-(10-hydroperoxydec-1-enyl)-4-(8-hydroperoxyoctyl)cyclohexane?
The InChIKey is HIYZURPHPSBXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O4/c1-3-5-7-19-25-33-29-30-34(26-20-15-12-14-18-24-32-40-38)36(35(33)27-21-8-6-4-2)28-22-16-11-9-10-13-17-23-31-39-37/h22,28,33-38H,3-21,23-27,29-32H2,1-2H3.
What are the key properties of 1,2-dihexyl-3-(10-hydroperoxydec-1-enyl)-4-(8-hydroperoxyoctyl)cyclohexane?
1,2-dihexyl-3-(10-hydroperoxydec-1-enyl)-4-(8-hydroperoxyoctyl)cyclohexane has a molecular weight of 566.95 g/mol, XLogP of 12.18, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihexyl-3-(10-hydroperoxydec-1-enyl)-4-(8-hydroperoxyoctyl)cyclohexane is sourced from PubChem (CID 91411408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).