1-[2-[bis[[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxy]amino]ethyl-[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxyamino]peroxy-3-(2-methylprop-2-enoxy)propan-2-ol

C30H56N2O16 — CID 18689349

IUPAC1-[2-[bis[[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxy]amino]ethyl-[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxyamino]peroxy-3-(2-methylprop-2-enoxy)propan-2-ol
SMILESC=C(C)COCC(O)COON(CCN(OOCC(O)COCC(=C)C)OOCC(O)COCC(=C)C)OOCC(O)COCC(=C)C
InChIInChI=1S/C30H56N2O16/c1-23(2)11-37-15-27(33)19-41-45-31(46-42-20-28(34)16-38-12-24(3)4)9-10-32(47-43-21-29(35)17-39-13-25(5)6)48-44-22-30(36)18-40-14-26(7)8/h27-30,33-36H,1,3,5,7,9-22H2,2,4,6,8H3
InChIKeyMIMHDDAKXHORKD-UHFFFAOYSA-N
MW700.78 g/mol
LogP0.86
Rot. Bonds35

About 1-[2-[bis[[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxy]amino]ethyl-[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxyamino]peroxy-3-(2-methylprop-2-enoxy)propan-2-ol

1-[2-[bis[[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxy]amino]ethyl-[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxyamino]peroxy-3-(2-methylprop-2-enoxy)propan-2-ol (PubChem CID 18689349) has the molecular formula C30H56N2O16 and a molecular weight of 700.78 g/mol. Its IUPAC name is 1-[2-[bis[[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxy]amino]ethyl-[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxyamino]peroxy-3-(2-methylprop-2-enoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-[bis[[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxy]amino]ethyl-[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxyamino]peroxy-3-(2-methylprop-2-enoxy)propan-2-ol
PubChem CID18689349
Molecular FormulaC30H56N2O16
Molecular Weight700.78 g/mol
Exact Mass700.36
IUPAC Name1-[2-[bis[[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxy]amino]ethyl-[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxyamino]peroxy-3-(2-methylprop-2-enoxy)propan-2-ol
SMILESC=C(C)COCC(O)COON(CCN(OOCC(O)COCC(=C)C)OOCC(O)COCC(=C)C)OOCC(O)COCC(=C)C
InChIInChI=1S/C30H56N2O16/c1-23(2)11-37-15-27(33)19-41-45-31(46-42-20-28(34)16-38-12-24(3)4)9-10-32(47-43-21-29(35)17-39-13-25(5)6)48-44-22-30(36)18-40-14-26(7)8/h27-30,33-36H,1,3,5,7,9-22H2,2,4,6,8H3
InChIKeyMIMHDDAKXHORKD-UHFFFAOYSA-N
XLogP0.86
TPSA198.16 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.78
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-[2-[bis[[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxy]amino]ethyl-[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxyamino]peroxy-3-(2-methylprop-2-enoxy)propan-2-ol with MolForge

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Related Compounds

1-[2-hydroxy-3-(2-methylprop-2-enoxy)propoxy]-3-(2-methylprop-2-enoxy)propan-2-ol
CID 87094768
1-chloro-3-(2-methylprop-2-enoxy)propan-2-ol;methanamine
CID 87231890
1-(2-methylprop-2-enylperoxy)butan-2-ol
CID 59088510
2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 12693581
2-methyl-3-(2-methylprop-2-enoxymethoxy)prop-1-ene
CID 10942706
1,3-bis(2-methylprop-2-enoxy)propan-2-yloxy-trimethylsilane
CID 87314685
[2-hydroxy-3-(2-methylprop-2-enoxy)propyl] 2-benzoylbenzoate
CID 91122512
(2S)-4-methyl-1-(2-methylprop-2-enoxy)pentan-2-amine
CID 58738316
1-ethoxy-4-methylpent-4-en-2-ol
CID 79178687
2-(2-hydroxyethoxy)ethanol;2-methyl-3-(2-methylprop-2-enoxy)prop-1-ene
CID 22133408
dichloro-[2-methyl-3-(2-methylprop-2-enoxy)propyl]silane
CID 173315671
2-methylprop-2-enoxymethylsilane
CID 173027266

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis[[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxy]amino]ethyl-[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxyamino]peroxy-3-(2-methylprop-2-enoxy)propan-2-ol?
The IUPAC name of 1-[2-[bis[[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxy]amino]ethyl-[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxyamino]peroxy-3-(2-methylprop-2-enoxy)propan-2-ol (CID 18689349) is 1-[2-[bis[[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxy]amino]ethyl-[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxyamino]peroxy-3-(2-methylprop-2-enoxy)propan-2-ol.
What is the SMILES notation for 1-[2-[bis[[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxy]amino]ethyl-[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxyamino]peroxy-3-(2-methylprop-2-enoxy)propan-2-ol?
The canonical SMILES for 1-[2-[bis[[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxy]amino]ethyl-[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxyamino]peroxy-3-(2-methylprop-2-enoxy)propan-2-ol is C=C(C)COCC(O)COON(CCN(OOCC(O)COCC(=C)C)OOCC(O)COCC(=C)C)OOCC(O)COCC(=C)C.
What is the InChIKey of 1-[2-[bis[[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxy]amino]ethyl-[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxyamino]peroxy-3-(2-methylprop-2-enoxy)propan-2-ol?
The InChIKey is MIMHDDAKXHORKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N2O16/c1-23(2)11-37-15-27(33)19-41-45-31(46-42-20-28(34)16-38-12-24(3)4)9-10-32(47-43-21-29(35)17-39-13-25(5)6)48-44-22-30(36)18-40-14-26(7)8/h27-30,33-36H,1,3,5,7,9-22H2,2,4,6,8H3.
What are the key properties of 1-[2-[bis[[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxy]amino]ethyl-[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxyamino]peroxy-3-(2-methylprop-2-enoxy)propan-2-ol?
1-[2-[bis[[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxy]amino]ethyl-[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxyamino]peroxy-3-(2-methylprop-2-enoxy)propan-2-ol has a molecular weight of 700.78 g/mol, XLogP of 0.86, 35 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis[[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxy]amino]ethyl-[2-hydroxy-3-(2-methylprop-2-enoxy)propyl]peroxyamino]peroxy-3-(2-methylprop-2-enoxy)propan-2-ol is sourced from PubChem (CID 18689349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).