1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-methyl-3-oxo-3-(3-prop-2-enoyloxypropylamino)propanoate

C21H29NO9 — CID 88955036

IUPAC1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-methyl-3-oxo-3-(3-prop-2-enoyloxypropylamino)propanoate
SMILESC=CC(=O)OCCCNC(=O)C(C)C(=O)OC(COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C21H29NO9/c1-7-17(23)28-10-8-9-22-18(24)15(6)21(27)31-16(11-29-19(25)13(2)3)12-30-20(26)14(4)5/h7,15-16H,1-2,4,8-12H2,3,5-6H3,(H,22,24)
InChIKeyIJXQBOPDSBEDMM-UHFFFAOYSA-N
MW439.46 g/mol
LogP1.01
Rot. Bonds14

About 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-methyl-3-oxo-3-(3-prop-2-enoyloxypropylamino)propanoate

1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-methyl-3-oxo-3-(3-prop-2-enoyloxypropylamino)propanoate (PubChem CID 88955036) has the molecular formula C21H29NO9 and a molecular weight of 439.46 g/mol. Its IUPAC name is 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-methyl-3-oxo-3-(3-prop-2-enoyloxypropylamino)propanoate.

Molecular Properties

Compound Name1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-methyl-3-oxo-3-(3-prop-2-enoyloxypropylamino)propanoate
PubChem CID88955036
Molecular FormulaC21H29NO9
Molecular Weight439.46 g/mol
Exact Mass439.18
IUPAC Name1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-methyl-3-oxo-3-(3-prop-2-enoyloxypropylamino)propanoate
SMILESC=CC(=O)OCCCNC(=O)C(C)C(=O)OC(COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C21H29NO9/c1-7-17(23)28-10-8-9-22-18(24)15(6)21(27)31-16(11-29-19(25)13(2)3)12-30-20(26)14(4)5/h7,15-16H,1-2,4,8-12H2,3,5-6H3,(H,22,24)
InChIKeyIJXQBOPDSBEDMM-UHFFFAOYSA-N
XLogP1.01
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

butyl prop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate
CID 172788583
1,3-di(prop-2-enoyloxy)propan-2-yl 2-methylprop-2-enoate
CID 57056208
[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-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;9-prop-2-enoyloxynonyl prop-2-enoate
CID 160866067
10-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate;10-prop-2-enoyloxydecyl prop-2-enoate;12-prop-2-enoyloxydodecyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162183490
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-[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
[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;(3-hydroxy-2-prop-2-enoyloxypropyl) prop-2-enoate
CID 159044729
2-hydroxyethyl 2-methylprop-2-enoate;2-hydroxyethyl prop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate;2-hydroxypropyl prop-2-enoate
CID 159540810
2-hydroxypropyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174853602
butyl 2-methylprop-2-enoate;2-ethylbutyl prop-2-enoate
CID 88771560
1-(2-prop-2-enoyloxyethylcarbamoylamino)propan-2-yl 2-methylprop-2-enoate
CID 130466355

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-methyl-3-oxo-3-(3-prop-2-enoyloxypropylamino)propanoate?
The IUPAC name of 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-methyl-3-oxo-3-(3-prop-2-enoyloxypropylamino)propanoate (CID 88955036) is 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-methyl-3-oxo-3-(3-prop-2-enoyloxypropylamino)propanoate.
What is the SMILES notation for 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-methyl-3-oxo-3-(3-prop-2-enoyloxypropylamino)propanoate?
The canonical SMILES for 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-methyl-3-oxo-3-(3-prop-2-enoyloxypropylamino)propanoate is C=CC(=O)OCCCNC(=O)C(C)C(=O)OC(COC(=O)C(=C)C)COC(=O)C(=C)C.
What is the InChIKey of 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-methyl-3-oxo-3-(3-prop-2-enoyloxypropylamino)propanoate?
The InChIKey is IJXQBOPDSBEDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO9/c1-7-17(23)28-10-8-9-22-18(24)15(6)21(27)31-16(11-29-19(25)13(2)3)12-30-20(26)14(4)5/h7,15-16H,1-2,4,8-12H2,3,5-6H3,(H,22,24).
What are the key properties of 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-methyl-3-oxo-3-(3-prop-2-enoyloxypropylamino)propanoate?
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-methyl-3-oxo-3-(3-prop-2-enoyloxypropylamino)propanoate has a molecular weight of 439.46 g/mol, XLogP of 1.01, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-methyl-3-oxo-3-(3-prop-2-enoyloxypropylamino)propanoate is sourced from PubChem (CID 88955036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).