2-[[2,4,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamoyloxy]ethyl 2-methylprop-2-enoate

C22H36N2O8 — CID 101153803

IUPAC2-[[2,4,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)NCC(C)CC(C)(C)CNC(=O)OCCOC(=O)C(=C)C
InChIInChI=1S/C22H36N2O8/c1-15(2)18(25)29-8-10-31-20(27)23-13-17(5)12-22(6,7)14-24-21(28)32-11-9-30-19(26)16(3)4/h17H,1,3,8-14H2,2,4-7H3,(H,23,27)(H,24,28)
InChIKeyFXIORBJXAMDKDF-UHFFFAOYSA-N
MW456.54 g/mol
LogP2.73
Rot. Bonds14

About 2-[[2,4,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamoyloxy]ethyl 2-methylprop-2-enoate

2-[[2,4,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamoyloxy]ethyl 2-methylprop-2-enoate (PubChem CID 101153803) has the molecular formula C22H36N2O8 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[[2,4,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamoyloxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[2,4,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
PubChem CID101153803
Molecular FormulaC22H36N2O8
Molecular Weight456.54 g/mol
Exact Mass456.25
IUPAC Name2-[[2,4,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)NCC(C)CC(C)(C)CNC(=O)OCCOC(=O)C(=C)C
InChIInChI=1S/C22H36N2O8/c1-15(2)18(25)29-8-10-31-20(27)23-13-17(5)12-22(6,7)14-24-21(28)32-11-9-30-19(26)16(3)4/h17H,1,3,8-14H2,2,4-7H3,(H,23,27)(H,24,28)
InChIKeyFXIORBJXAMDKDF-UHFFFAOYSA-N
XLogP2.73
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

[2,2,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamic acid
CID 88880716
2-(2-methylprop-2-enoyloxy)ethyl butanoate;2-(2,4,4-trimethylhexylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 159097425
2-[[3,3,5,5-tetramethyl-6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 23575455
2-[[2,4,4-trimethyl-6-(propoxycarbonylamino)hexyl]carbamoyloxy]propyl 2-methylprop-2-enoate
CID 123156302
2-(ethylcarbamoyloxy)ethyl 2-methylprop-2-enoate;molecular hydrogen
CID 163302346
2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate
CID 123465925
2-[[3,5,5-trimethyl-6-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxycarbonylamino]hexyl]carbamoyloxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 122677501
[3,5,5-trimethyl-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexyl] 4-(2-methylprop-2-enoyloxy)butanoate
CID 58059959
2-[(2,2,4-trimethyl-6-nitrosohexyl)carbamoyloxy]ethyl prop-2-enoate
CID 166780031
2-(6-aminohexylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 88900855
2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 171651386
2-[[2-(2-methylprop-2-enoyloxy)propoxycarbonylamino]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 54028946

Frequently Asked Questions

What is the IUPAC name of 2-[[2,4,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamoyloxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[2,4,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamoyloxy]ethyl 2-methylprop-2-enoate (CID 101153803) is 2-[[2,4,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamoyloxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[2,4,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamoyloxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[2,4,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamoyloxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)NCC(C)CC(C)(C)CNC(=O)OCCOC(=O)C(=C)C.
What is the InChIKey of 2-[[2,4,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamoyloxy]ethyl 2-methylprop-2-enoate?
The InChIKey is FXIORBJXAMDKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O8/c1-15(2)18(25)29-8-10-31-20(27)23-13-17(5)12-22(6,7)14-24-21(28)32-11-9-30-19(26)16(3)4/h17H,1,3,8-14H2,2,4-7H3,(H,23,27)(H,24,28).
What are the key properties of 2-[[2,4,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamoyloxy]ethyl 2-methylprop-2-enoate?
2-[[2,4,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamoyloxy]ethyl 2-methylprop-2-enoate has a molecular weight of 456.54 g/mol, XLogP of 2.73, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamoyloxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 101153803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).