[2-[(E)-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxypropan-2-yl]oxycarbonylamino]methyliminomethyl]peroxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate

C23H34N2O12 — CID 20654760

IUPAC[2-[(E)-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxypropan-2-yl]oxycarbonylamino]methyliminomethyl]peroxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate
SMILESC=CCOOCC(COOCC(=C)C)OC(=O)NC/N=C/OOC(COC(=O)C=C)COC(=O)C(=C)C
InChIInChI=1S/C23H34N2O12/c1-7-9-31-33-13-19(14-34-32-10-17(3)4)36-23(28)25-15-24-16-35-37-20(11-29-21(26)8-2)12-30-22(27)18(5)6/h7-8,16,19-20H,1-3,5,9-15H2,4,6H3,(H,25,28)/b24-16+
InChIKeyCRLZBJSEMYMRED-LFVJCYFKSA-N
MW530.53 g/mol
LogP1.89
Rot. Bonds22

About [2-[(E)-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxypropan-2-yl]oxycarbonylamino]methyliminomethyl]peroxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate

[2-[(E)-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxypropan-2-yl]oxycarbonylamino]methyliminomethyl]peroxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate (PubChem CID 20654760) has the molecular formula C23H34N2O12 and a molecular weight of 530.53 g/mol. Its IUPAC name is [2-[(E)-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxypropan-2-yl]oxycarbonylamino]methyliminomethyl]peroxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[(E)-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxypropan-2-yl]oxycarbonylamino]methyliminomethyl]peroxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate
PubChem CID20654760
Molecular FormulaC23H34N2O12
Molecular Weight530.53 g/mol
Exact Mass530.21
IUPAC Name[2-[(E)-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxypropan-2-yl]oxycarbonylamino]methyliminomethyl]peroxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate
SMILESC=CCOOCC(COOCC(=C)C)OC(=O)NC/N=C/OOC(COC(=O)C=C)COC(=O)C(=C)C
InChIInChI=1S/C23H34N2O12/c1-7-9-31-33-13-19(14-34-32-10-17(3)4)36-23(28)25-15-24-16-35-37-20(11-29-21(26)8-2)12-30-22(27)18(5)6/h7-8,16,19-20H,1-3,5,9-15H2,4,6H3,(H,25,28)/b24-16+
InChIKeyCRLZBJSEMYMRED-LFVJCYFKSA-N
XLogP1.89
TPSA158.67 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.53
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-[(E)-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxypropan-2-yl]oxycarbonylamino]methyliminomethyl]peroxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

1,3-di(prop-2-enoyloxy)propan-2-yl 2-methylprop-2-enoate
CID 57056208
[2-[6-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propan-2-yl]oxycarbonylamino]hexyliminomethylperoxy]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
CID 59049077
[3-acetyloxy-2-[[3-[[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate
CID 139530551
[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;(3-hydroxy-2-prop-2-enoyloxypropyl) prop-2-enoate
CID 159044729
[2-[6-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-5-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate
CID 126493099
[2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate
CID 144517457
tris(2-(1,3-dipropoxypropan-2-yloxycarbonylamino)ethyl 2-methylprop-2-enoate);tris(2-(1,3-dipropoxypropan-2-yloxycarbonylamino)ethyl prop-2-enoate)
CID 160716553
2-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]ethyl 2,6-diisocyanatohexanoate
CID 22892435
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-methyl-3-oxo-3-(3-prop-2-enoyloxypropylamino)propanoate
CID 88955036
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylprop-2-enoate;methane;prop-2-enamide
CID 160685557
2-prop-2-enylperoxypropyl prop-2-enoate
CID 89014347
[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoxypropan-2-yl] 3-oxobutanoate
CID 88727868

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxypropan-2-yl]oxycarbonylamino]methyliminomethyl]peroxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[(E)-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxypropan-2-yl]oxycarbonylamino]methyliminomethyl]peroxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate (CID 20654760) is [2-[(E)-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxypropan-2-yl]oxycarbonylamino]methyliminomethyl]peroxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[(E)-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxypropan-2-yl]oxycarbonylamino]methyliminomethyl]peroxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[(E)-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxypropan-2-yl]oxycarbonylamino]methyliminomethyl]peroxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate is C=CCOOCC(COOCC(=C)C)OC(=O)NC/N=C/OOC(COC(=O)C=C)COC(=O)C(=C)C.
What is the InChIKey of [2-[(E)-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxypropan-2-yl]oxycarbonylamino]methyliminomethyl]peroxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate?
The InChIKey is CRLZBJSEMYMRED-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H34N2O12/c1-7-9-31-33-13-19(14-34-32-10-17(3)4)36-23(28)25-15-24-16-35-37-20(11-29-21(26)8-2)12-30-22(27)18(5)6/h7-8,16,19-20H,1-3,5,9-15H2,4,6H3,(H,25,28)/b24-16+.
What are the key properties of [2-[(E)-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxypropan-2-yl]oxycarbonylamino]methyliminomethyl]peroxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate?
[2-[(E)-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxypropan-2-yl]oxycarbonylamino]methyliminomethyl]peroxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate has a molecular weight of 530.53 g/mol, XLogP of 1.89, 22 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[[1-(2-methylprop-2-enylperoxy)-3-prop-2-enylperoxypropan-2-yl]oxycarbonylamino]methyliminomethyl]peroxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 20654760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).