1-(4-hydroperoxybutylperoxy)-1-(3-methylbut-3-enylperoxy)cyclododecane

C21H40O6 — CID 15548020

IUPAC1-(4-hydroperoxybutylperoxy)-1-(3-methylbut-3-enylperoxy)cyclododecane
SMILESC=C(C)CCOOC1(OOCCCCOO)CCCCCCCCCCC1
InChIInChI=1S/C21H40O6/c1-20(2)14-19-25-27-21(26-24-18-13-12-17-23-22)15-10-8-6-4-3-5-7-9-11-16-21/h22H,1,3-19H2,2H3
InChIKeyCVLNTDRTHQVMAL-UHFFFAOYSA-N
MW388.55 g/mol
LogP6.12
Rot. Bonds12

About 1-(4-hydroperoxybutylperoxy)-1-(3-methylbut-3-enylperoxy)cyclododecane

1-(4-hydroperoxybutylperoxy)-1-(3-methylbut-3-enylperoxy)cyclododecane (PubChem CID 15548020) has the molecular formula C21H40O6 and a molecular weight of 388.55 g/mol. Its IUPAC name is 1-(4-hydroperoxybutylperoxy)-1-(3-methylbut-3-enylperoxy)cyclododecane.

Molecular Properties

Compound Name1-(4-hydroperoxybutylperoxy)-1-(3-methylbut-3-enylperoxy)cyclododecane
PubChem CID15548020
Molecular FormulaC21H40O6
Molecular Weight388.55 g/mol
Exact Mass388.28
IUPAC Name1-(4-hydroperoxybutylperoxy)-1-(3-methylbut-3-enylperoxy)cyclododecane
SMILESC=C(C)CCOOC1(OOCCCCOO)CCCCCCCCCCC1
InChIInChI=1S/C21H40O6/c1-20(2)14-19-25-27-21(26-24-18-13-12-17-23-22)15-10-8-6-4-3-5-7-9-11-16-21/h22H,1,3-19H2,2H3
InChIKeyCVLNTDRTHQVMAL-UHFFFAOYSA-N
XLogP6.12
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

1-[4-(2-methoxypropan-2-ylperoxy)butylperoxy]-1-(3-methylbut-3-enylperoxy)cyclododecane
CID 15548018
1-hydroperoxy-1-(5-methylhex-5-enoxy)cyclohexane
CID 10680878
3-(1-methylperoxycyclododecyl)peroxypropanoic acid
CID 11834121
1-but-3-enylperoxy-1-methylperoxycycloundecane
CID 154714640
1-(bromomethyl)-1-(3-methylbut-3-enoxymethyl)cyclopentane
CID 114470059
1-(1-aminocyclopentyl)-4-methylpent-4-en-1-one
CID 114477891
1-(bromomethyl)-1-(3-methylbut-3-enoxymethyl)cyclopropane
CID 114470048
1-(3-methylbut-3-enyl)cyclohexane-1-carboxylic acid
CID 114473263
1-hydroperoxy-1-methylperoxycyclododecane
CID 11118348
1-hydroperoxy-1-(2-methoxyethoxy)cyclohexane
CID 10726344
1,3-dihydroperoxypropane
CID 87409456
1-hydroperoxy-1-(1-hydroperoxycyclopentyl)peroxycyclopentane
CID 12551189

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroperoxybutylperoxy)-1-(3-methylbut-3-enylperoxy)cyclododecane?
The IUPAC name of 1-(4-hydroperoxybutylperoxy)-1-(3-methylbut-3-enylperoxy)cyclododecane (CID 15548020) is 1-(4-hydroperoxybutylperoxy)-1-(3-methylbut-3-enylperoxy)cyclododecane.
What is the SMILES notation for 1-(4-hydroperoxybutylperoxy)-1-(3-methylbut-3-enylperoxy)cyclododecane?
The canonical SMILES for 1-(4-hydroperoxybutylperoxy)-1-(3-methylbut-3-enylperoxy)cyclododecane is C=C(C)CCOOC1(OOCCCCOO)CCCCCCCCCCC1.
What is the InChIKey of 1-(4-hydroperoxybutylperoxy)-1-(3-methylbut-3-enylperoxy)cyclododecane?
The InChIKey is CVLNTDRTHQVMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O6/c1-20(2)14-19-25-27-21(26-24-18-13-12-17-23-22)15-10-8-6-4-3-5-7-9-11-16-21/h22H,1,3-19H2,2H3.
What are the key properties of 1-(4-hydroperoxybutylperoxy)-1-(3-methylbut-3-enylperoxy)cyclododecane?
1-(4-hydroperoxybutylperoxy)-1-(3-methylbut-3-enylperoxy)cyclododecane has a molecular weight of 388.55 g/mol, XLogP of 6.12, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroperoxybutylperoxy)-1-(3-methylbut-3-enylperoxy)cyclododecane is sourced from PubChem (CID 15548020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).