(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

C49H64N2O24 — CID 140919836

IUPAC(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
SMILESC=CC(=O)OCC(COC(=O)CCN(CCC(=O)OCC(COC(C)=O)OC(=O)C=C)CCN(CCC(=O)OCC(COC(=O)C=C)OC(=O)C=C)CCC(=O)OCC(COC(=O)C=C)OC(=O)C=C)OC(=O)C=C
InChIInChI=1S/C49H64N2O24/c1-9-39(53)65-27-36(73-43(57)13-5)31-69-47(61)17-21-50(20-16-46(60)68-30-35(26-64-34(8)52)72-42(56)12-4)24-25-51(22-18-48(62)70-32-37(74-44(58)14-6)28-66-40(54)10-2)23-19-49(63)71-33-38(75-45(59)15-7)29-67-41(55)11-3/h9-15,35-38H,1-7,16-33H2,8H3
InChIKeyXIQWTJRSTCITHI-UHFFFAOYSA-N
MW1065.04 g/mol
LogP0.47
Rot. Bonds42

About (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

(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 (PubChem CID 140919836) has the molecular formula C49H64N2O24 and a molecular weight of 1065.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140919836
Molecular FormulaC49H64N2O24
Molecular Weight1065.04 g/mol
Exact Mass1064.38
IUPAC Name(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
SMILESC=CC(=O)OCC(COC(=O)CCN(CCC(=O)OCC(COC(C)=O)OC(=O)C=C)CCN(CCC(=O)OCC(COC(=O)C=C)OC(=O)C=C)CCC(=O)OCC(COC(=O)C=C)OC(=O)C=C)OC(=O)C=C
InChIInChI=1S/C49H64N2O24/c1-9-39(53)65-27-36(73-43(57)13-5)31-69-47(61)17-21-50(20-16-46(60)68-30-35(26-64-34(8)52)72-42(56)12-4)24-25-51(22-18-48(62)70-32-37(74-44(58)14-6)28-66-40(54)10-2)23-19-49(63)71-33-38(75-45(59)15-7)29-67-41(55)11-3/h9-15,35-38H,1-7,16-33H2,8H3
InChIKeyXIQWTJRSTCITHI-UHFFFAOYSA-N
XLogP0.47
TPSA322.08 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds42
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.04
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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Related Compounds

2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate
CID 160690637
[2-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate
CID 22505843
1,3-di(prop-2-enoyloxy)propan-2-yl 2-methylprop-2-enoate
CID 57056208
1-acetyloxypropan-2-yl prop-2-enoate
CID 87413306
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
[1-acetyloxy-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]propan-2-yl] prop-2-enoate;[2-acetyloxy-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]propyl] prop-2-enoate
CID 159523773
4,5-di(prop-2-enoyloxy)pentyl prop-2-enoate
CID 58231919
2-prop-2-enoyloxyheptyl prop-2-enoate
CID 123616440
3-[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxymethoxy]propanoic acid
CID 20793476
[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;(3-hydroxy-2-prop-2-enoyloxypropyl) prop-2-enoate
CID 159044729
10-(3-hydroxy-2-prop-2-enoyloxypropoxy)-10-oxodecanoic acid
CID 87074642
[1-hexadec-9-enoyloxy-3-(9-prop-2-enoyloxyoctadecanoyloxy)propan-2-yl] 9,13-di(prop-2-enoyloxy)octadecanoate
CID 123474022

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(=O)OCC(COC(=O)CCN(CCC(=O)OCC(COC(C)=O)OC(=O)C=C)CCN(CCC(=O)OCC(COC(=O)C=C)OC(=O)C=C)CCC(=O)OCC(COC(=O)C=C)OC(=O)C=C)OC(=O)C=C.
What is the InChIKey of (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?
The InChIKey is XIQWTJRSTCITHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H64N2O24/c1-9-39(53)65-27-36(73-43(57)13-5)31-69-47(61)17-21-50(20-16-46(60)68-30-35(26-64-34(8)52)72-42(56)12-4)24-25-51(22-18-48(62)70-32-37(74-44(58)14-6)28-66-40(54)10-2)23-19-49(63)71-33-38(75-45(59)15-7)29-67-41(55)11-3/h9-15,35-38H,1-7,16-33H2,8H3.
What are the key properties of (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?
(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 has a molecular weight of 1065.04 g/mol, XLogP of 0.47, 42 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140919836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).