2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine;methanol;[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[6-[bis[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]hexyl-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]propanoate

C82H124N4O31 — CID 123935122

IUPAC2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine;methanol;[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[6-[bis[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]hexyl-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]propanoate
SMILESC=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.C=CC(=O)OCC(COC(=O)C=C)COC(=O)CCN(CCCCCCN(CCC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C)CCC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C)CCC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.CO.NCCN
InChIInChI=1S/C64H92N2O24.C15H20O6.C2H8N2.CH4O/c1-12-50(67)79-37-49(38-80-51(68)13-2)39-81-58(75)27-33-65(34-28-59(76)88-46-62(20-9,40-82-52(69)14-3)41-83-53(70)15-4)31-25-23-24-26-32-66(35-29-60(77)89-47-63(21-10,42-84-54(71)16-5)43-85-55(72)17-6)36-30-61(78)90-48-64(22-11,44-86-56(73)18-7)45-87-57(74)19-8;1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;3-1-2-4;1-2/h12-19,49H,1-8,20-48H2,9-11H3;5-7H,1-3,8-11H2,4H3;1-4H2;2H,1H3
InChIKeyJCQMXXXBZRPVDC-UHFFFAOYSA-N
MW1661.89 g/mol
LogP5.61
Rot. Bonds65

About 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine;methanol;[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[6-[bis[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]hexyl-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]propanoate

2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine;methanol;[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[6-[bis[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]hexyl-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]propanoate (PubChem CID 123935122) has the molecular formula C82H124N4O31 and a molecular weight of 1661.89 g/mol. Its IUPAC name is 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine;methanol;[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[6-[bis[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]hexyl-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]propanoate.

Molecular Properties

Compound Name2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine;methanol;[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[6-[bis[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]hexyl-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]propanoate
PubChem CID123935122
Molecular FormulaC82H124N4O31
Molecular Weight1661.89 g/mol
Exact Mass1660.82
IUPAC Name2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine;methanol;[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[6-[bis[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]hexyl-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]propanoate
SMILESC=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.C=CC(=O)OCC(COC(=O)C=C)COC(=O)CCN(CCCCCCN(CCC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C)CCC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C)CCC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.CO.NCCN
InChIInChI=1S/C64H92N2O24.C15H20O6.C2H8N2.CH4O/c1-12-50(67)79-37-49(38-80-51(68)13-2)39-81-58(75)27-33-65(34-28-59(76)88-46-62(20-9,40-82-52(69)14-3)41-83-53(70)15-4)31-25-23-24-26-32-66(35-29-60(77)89-47-63(21-10,42-84-54(71)16-5)43-85-55(72)17-6)36-30-61(78)90-48-64(22-11,44-86-56(73)18-7)45-87-57(74)19-8;1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;3-1-2-4;1-2/h12-19,49H,1-8,20-48H2,9-11H3;5-7H,1-3,8-11H2,4H3;1-4H2;2H,1H3
InChIKeyJCQMXXXBZRPVDC-UHFFFAOYSA-N
XLogP5.61
TPSA473.25 Ų
H-Bond Donors3
H-Bond Acceptors35
Rotatable Bonds65
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001661.89
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine;methanol;[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[6-[bis[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]hexyl-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]propanoate with MolForge

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Related Compounds

2,2-bis[3-(2-aminoethylamino)propanoyloxymethyl]butyl 3-(2-aminoethylamino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine
CID 159790625
[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193468
2-hexyldecyl 6-[[6-[2,2-bis(acetyloxymethyl)butoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 175636989
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 161238542
bis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate
CID 170682315
2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate
CID 166944180
[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]phosphonic acid
CID 58664670
(3-acetyloxy-2-prop-2-enoyloxypropyl) 3-[2-[bis[3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxopropyl]amino]ethyl-[3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxopropyl]amino]propanoate
CID 140919836
[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193458
ethane-1,2-diamine;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 131736476
[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[3-[2-[2-[3-[[3-[2-[2-[3-[[3-[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]-3-oxopropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]propanoate
CID 58399696
[2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate
CID 175768441

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine;methanol;[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[6-[bis[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]hexyl-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]propanoate?
The IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine;methanol;[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[6-[bis[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]hexyl-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]propanoate (CID 123935122) is 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine;methanol;[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[6-[bis[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]hexyl-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]propanoate.
What is the SMILES notation for 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine;methanol;[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[6-[bis[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]hexyl-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]propanoate?
The canonical SMILES for 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine;methanol;[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[6-[bis[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]hexyl-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]propanoate is C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.C=CC(=O)OCC(COC(=O)C=C)COC(=O)CCN(CCCCCCN(CCC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C)CCC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C)CCC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.CO.NCCN.
What is the InChIKey of 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine;methanol;[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[6-[bis[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]hexyl-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]propanoate?
The InChIKey is JCQMXXXBZRPVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H92N2O24.C15H20O6.C2H8N2.CH4O/c1-12-50(67)79-37-49(38-80-51(68)13-2)39-81-58(75)27-33-65(34-28-59(76)88-46-62(20-9,40-82-52(69)14-3)41-83-53(70)15-4)31-25-23-24-26-32-66(35-29-60(77)89-47-63(21-10,42-84-54(71)16-5)43-85-55(72)17-6)36-30-61(78)90-48-64(22-11,44-86-56(73)18-7)45-87-57(74)19-8;1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;3-1-2-4;1-2/h12-19,49H,1-8,20-48H2,9-11H3;5-7H,1-3,8-11H2,4H3;1-4H2;2H,1H3.
What are the key properties of 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine;methanol;[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[6-[bis[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]hexyl-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]propanoate?
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine;methanol;[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[6-[bis[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]hexyl-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]propanoate has a molecular weight of 1661.89 g/mol, XLogP of 5.61, 65 rotatable bonds, 3 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine;methanol;[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[6-[bis[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]hexyl-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]propanoate is sourced from PubChem (CID 123935122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).