1-[4-(2-methoxypropan-2-ylperoxy)butylperoxy]-1-(3-methylbut-3-enylperoxy)cyclododecane

C25H48O7 — CID 15548018

IUPAC1-[4-(2-methoxypropan-2-ylperoxy)butylperoxy]-1-(3-methylbut-3-enylperoxy)cyclododecane
SMILESC=C(C)CCOOC1(OOCCCCOOC(C)(C)OC)CCCCCCCCCCC1
InChIInChI=1S/C25H48O7/c1-23(2)17-22-29-32-25(18-13-11-9-7-6-8-10-12-14-19-25)31-28-21-16-15-20-27-30-24(3,4)26-5/h1,6-22H2,2-5H3
InChIKeyPGVZCORAKBNHKN-UHFFFAOYSA-N
MW460.65 g/mol
LogP6.96
Rot. Bonds15

About 1-[4-(2-methoxypropan-2-ylperoxy)butylperoxy]-1-(3-methylbut-3-enylperoxy)cyclododecane

1-[4-(2-methoxypropan-2-ylperoxy)butylperoxy]-1-(3-methylbut-3-enylperoxy)cyclododecane (PubChem CID 15548018) has the molecular formula C25H48O7 and a molecular weight of 460.65 g/mol. Its IUPAC name is 1-[4-(2-methoxypropan-2-ylperoxy)butylperoxy]-1-(3-methylbut-3-enylperoxy)cyclododecane.

Molecular Properties

Compound Name1-[4-(2-methoxypropan-2-ylperoxy)butylperoxy]-1-(3-methylbut-3-enylperoxy)cyclododecane
PubChem CID15548018
Molecular FormulaC25H48O7
Molecular Weight460.65 g/mol
Exact Mass460.34
IUPAC Name1-[4-(2-methoxypropan-2-ylperoxy)butylperoxy]-1-(3-methylbut-3-enylperoxy)cyclododecane
SMILESC=C(C)CCOOC1(OOCCCCOOC(C)(C)OC)CCCCCCCCCCC1
InChIInChI=1S/C25H48O7/c1-23(2)17-22-29-32-25(18-13-11-9-7-6-8-10-12-14-19-25)31-28-21-16-15-20-27-30-24(3,4)26-5/h1,6-22H2,2-5H3
InChIKeyPGVZCORAKBNHKN-UHFFFAOYSA-N
XLogP6.96
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.65
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-hydroperoxybutylperoxy)-1-(3-methylbut-3-enylperoxy)cyclododecane
CID 15548020
3-(1-methylperoxycyclododecyl)peroxypropanoic acid
CID 11834121
1-hydroperoxy-1-(5-methylhex-5-enoxy)cyclohexane
CID 10680878
1-but-3-enylperoxy-1-methylperoxycycloundecane
CID 154714640
1,1-bis(tert-butylperoxy)cyclododecane
CID 14949973
(3E)-7-(2-methoxypropan-2-ylperoxy)hepta-1,3-diene
CID 100921975
1,1-bis[(2-methylpropan-2-yl)oxyperoxy]cyclododecane
CID 157323257
1-(bromomethyl)-1-(3-methylbut-3-enoxymethyl)cyclopentane
CID 114470059
1-tert-butylperoxy-1-methoxycyclohexane
CID 14573035
1-(3-methylbut-3-enyl)cyclohexane-1-carboxylic acid
CID 114473263
1-(2-methoxy-2-methylpropyl)cyclohexan-1-amine
CID 130702752
1-(2-methoxyethoxymethyl)-1-[1-(2-methoxyethoxymethyl)cyclohexyl]oxycyclohexane
CID 22447736

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxypropan-2-ylperoxy)butylperoxy]-1-(3-methylbut-3-enylperoxy)cyclododecane?
The IUPAC name of 1-[4-(2-methoxypropan-2-ylperoxy)butylperoxy]-1-(3-methylbut-3-enylperoxy)cyclododecane (CID 15548018) is 1-[4-(2-methoxypropan-2-ylperoxy)butylperoxy]-1-(3-methylbut-3-enylperoxy)cyclododecane.
What is the SMILES notation for 1-[4-(2-methoxypropan-2-ylperoxy)butylperoxy]-1-(3-methylbut-3-enylperoxy)cyclododecane?
The canonical SMILES for 1-[4-(2-methoxypropan-2-ylperoxy)butylperoxy]-1-(3-methylbut-3-enylperoxy)cyclododecane is C=C(C)CCOOC1(OOCCCCOOC(C)(C)OC)CCCCCCCCCCC1.
What is the InChIKey of 1-[4-(2-methoxypropan-2-ylperoxy)butylperoxy]-1-(3-methylbut-3-enylperoxy)cyclododecane?
The InChIKey is PGVZCORAKBNHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O7/c1-23(2)17-22-29-32-25(18-13-11-9-7-6-8-10-12-14-19-25)31-28-21-16-15-20-27-30-24(3,4)26-5/h1,6-22H2,2-5H3.
What are the key properties of 1-[4-(2-methoxypropan-2-ylperoxy)butylperoxy]-1-(3-methylbut-3-enylperoxy)cyclododecane?
1-[4-(2-methoxypropan-2-ylperoxy)butylperoxy]-1-(3-methylbut-3-enylperoxy)cyclododecane has a molecular weight of 460.65 g/mol, XLogP of 6.96, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxypropan-2-ylperoxy)butylperoxy]-1-(3-methylbut-3-enylperoxy)cyclododecane is sourced from PubChem (CID 15548018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).