[2-oxo-2-[2-[[2-[4-[2-oxo-2-[2-(2-prop-2-enoyloxyacetyl)oxyethoxyamino]ethyl]cyclohexyl]acetyl]amino]oxyethoxy]ethyl] prop-2-enoate

C24H34N2O12 — CID 54396433

IUPAC[2-oxo-2-[2-[[2-[4-[2-oxo-2-[2-(2-prop-2-enoyloxyacetyl)oxyethoxyamino]ethyl]cyclohexyl]acetyl]amino]oxyethoxy]ethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)OCCONC(=O)CC1CCC(CC(=O)NOCCOC(=O)COC(=O)C=C)CC1
InChIInChI=1S/C24H34N2O12/c1-3-21(29)35-15-23(31)33-9-11-37-25-19(27)13-17-5-7-18(8-6-17)14-20(28)26-38-12-10-34-24(32)16-36-22(30)4-2/h3-4,17-18H,1-2,5-16H2,(H,25,27)(H,26,28)
InChIKeyVKHIYOYZLNEHOE-UHFFFAOYSA-N
MW542.54 g/mol
LogP0.21
Rot. Bonds18

About [2-oxo-2-[2-[[2-[4-[2-oxo-2-[2-(2-prop-2-enoyloxyacetyl)oxyethoxyamino]ethyl]cyclohexyl]acetyl]amino]oxyethoxy]ethyl] prop-2-enoate

[2-oxo-2-[2-[[2-[4-[2-oxo-2-[2-(2-prop-2-enoyloxyacetyl)oxyethoxyamino]ethyl]cyclohexyl]acetyl]amino]oxyethoxy]ethyl] prop-2-enoate (PubChem CID 54396433) has the molecular formula C24H34N2O12 and a molecular weight of 542.54 g/mol. Its IUPAC name is [2-oxo-2-[2-[[2-[4-[2-oxo-2-[2-(2-prop-2-enoyloxyacetyl)oxyethoxyamino]ethyl]cyclohexyl]acetyl]amino]oxyethoxy]ethyl] prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[2-[[2-[4-[2-oxo-2-[2-(2-prop-2-enoyloxyacetyl)oxyethoxyamino]ethyl]cyclohexyl]acetyl]amino]oxyethoxy]ethyl] prop-2-enoate
PubChem CID54396433
Molecular FormulaC24H34N2O12
Molecular Weight542.54 g/mol
Exact Mass542.21
IUPAC Name[2-oxo-2-[2-[[2-[4-[2-oxo-2-[2-(2-prop-2-enoyloxyacetyl)oxyethoxyamino]ethyl]cyclohexyl]acetyl]amino]oxyethoxy]ethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)OCCONC(=O)CC1CCC(CC(=O)NOCCOC(=O)COC(=O)C=C)CC1
InChIInChI=1S/C24H34N2O12/c1-3-21(29)35-15-23(31)33-9-11-37-25-19(27)13-17-5-7-18(8-6-17)14-20(28)26-38-12-10-34-24(32)16-36-22(30)4-2/h3-4,17-18H,1-2,5-16H2,(H,25,27)(H,26,28)
InChIKeyVKHIYOYZLNEHOE-UHFFFAOYSA-N
XLogP0.21
TPSA181.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.54
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-oxo-2-[2-[[2-[4-[2-oxo-2-[2-(2-prop-2-enoyloxyacetyl)oxyethoxyamino]ethyl]cyclohexyl]acetyl]amino]oxyethoxy]ethyl] prop-2-enoate with MolForge

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Related Compounds

[2-(methylamino)-2-oxoethyl] prop-2-enoate
CID 141279925
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
(2-ethenoxy-2-oxoethyl) prop-2-enoate
CID 18411317
2-[2,4,6-trioxo-3-[2-(2-prop-2-enoyloxyacetyl)oxyethyl]-5-(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate
CID 20778472
[2-[(3-formyloxy-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] prop-2-enoate
CID 88872558
2-(prop-2-enoyloxymethyl)prop-2-enyl prop-2-enoate
CID 87837964
1-cyclopropylbut-3-en-2-one
CID 66652503
2-[[2-(2-prop-2-enoyloxyethoxycarbamoyl)benzoyl]amino]oxyethyl prop-2-enoate
CID 88525710
2-(4-prop-2-enoyloxycyclohexyl)acetic acid
CID 138732597
[2-[2-[ethylidenecarbamoyl(methyl)amino]ethoxy]-2-oxoethyl] prop-2-enoate
CID 141109880
formaldehyde;[2-[(5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate
CID 123164190
methane;2-oxobut-3-enyl prop-2-enoate
CID 161424995

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-[[2-[4-[2-oxo-2-[2-(2-prop-2-enoyloxyacetyl)oxyethoxyamino]ethyl]cyclohexyl]acetyl]amino]oxyethoxy]ethyl] prop-2-enoate?
The IUPAC name of [2-oxo-2-[2-[[2-[4-[2-oxo-2-[2-(2-prop-2-enoyloxyacetyl)oxyethoxyamino]ethyl]cyclohexyl]acetyl]amino]oxyethoxy]ethyl] prop-2-enoate (CID 54396433) is [2-oxo-2-[2-[[2-[4-[2-oxo-2-[2-(2-prop-2-enoyloxyacetyl)oxyethoxyamino]ethyl]cyclohexyl]acetyl]amino]oxyethoxy]ethyl] prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[2-[[2-[4-[2-oxo-2-[2-(2-prop-2-enoyloxyacetyl)oxyethoxyamino]ethyl]cyclohexyl]acetyl]amino]oxyethoxy]ethyl] prop-2-enoate?
The canonical SMILES for [2-oxo-2-[2-[[2-[4-[2-oxo-2-[2-(2-prop-2-enoyloxyacetyl)oxyethoxyamino]ethyl]cyclohexyl]acetyl]amino]oxyethoxy]ethyl] prop-2-enoate is C=CC(=O)OCC(=O)OCCONC(=O)CC1CCC(CC(=O)NOCCOC(=O)COC(=O)C=C)CC1.
What is the InChIKey of [2-oxo-2-[2-[[2-[4-[2-oxo-2-[2-(2-prop-2-enoyloxyacetyl)oxyethoxyamino]ethyl]cyclohexyl]acetyl]amino]oxyethoxy]ethyl] prop-2-enoate?
The InChIKey is VKHIYOYZLNEHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O12/c1-3-21(29)35-15-23(31)33-9-11-37-25-19(27)13-17-5-7-18(8-6-17)14-20(28)26-38-12-10-34-24(32)16-36-22(30)4-2/h3-4,17-18H,1-2,5-16H2,(H,25,27)(H,26,28).
What are the key properties of [2-oxo-2-[2-[[2-[4-[2-oxo-2-[2-(2-prop-2-enoyloxyacetyl)oxyethoxyamino]ethyl]cyclohexyl]acetyl]amino]oxyethoxy]ethyl] prop-2-enoate?
[2-oxo-2-[2-[[2-[4-[2-oxo-2-[2-(2-prop-2-enoyloxyacetyl)oxyethoxyamino]ethyl]cyclohexyl]acetyl]amino]oxyethoxy]ethyl] prop-2-enoate has a molecular weight of 542.54 g/mol, XLogP of 0.21, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-[[2-[4-[2-oxo-2-[2-(2-prop-2-enoyloxyacetyl)oxyethoxyamino]ethyl]cyclohexyl]acetyl]amino]oxyethoxy]ethyl] prop-2-enoate is sourced from PubChem (CID 54396433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).