2-[2-[6-[2-[6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexoxy]propanoyloxy]hexoxy]propanoylamino]ethyl 2-methylprop-2-enoate

C31H52N2O11 — CID 170087554

IUPAC2-[2-[6-[2-[6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexoxy]propanoyloxy]hexoxy]propanoylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCCCCCOC(C)C(=O)OCCCCCCOC(C)C(=O)NCCOC(=O)C(=C)C
InChIInChI=1S/C31H52N2O11/c1-23(2)28(35)42-21-15-32-27(34)25(5)39-17-11-7-9-13-19-41-30(37)26(6)40-18-12-8-10-14-20-44-31(38)33-16-22-43-29(36)24(3)4/h25-26H,1,3,7-22H2,2,4-6H3,(H,32,34)(H,33,38)
InChIKeyXTSDAXVFAYGVIC-UHFFFAOYSA-N
MW628.76 g/mol
LogP3.54
Rot. Bonds26

About 2-[2-[6-[2-[6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexoxy]propanoyloxy]hexoxy]propanoylamino]ethyl 2-methylprop-2-enoate

2-[2-[6-[2-[6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexoxy]propanoyloxy]hexoxy]propanoylamino]ethyl 2-methylprop-2-enoate (PubChem CID 170087554) has the molecular formula C31H52N2O11 and a molecular weight of 628.76 g/mol. Its IUPAC name is 2-[2-[6-[2-[6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexoxy]propanoyloxy]hexoxy]propanoylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[6-[2-[6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexoxy]propanoyloxy]hexoxy]propanoylamino]ethyl 2-methylprop-2-enoate
PubChem CID170087554
Molecular FormulaC31H52N2O11
Molecular Weight628.76 g/mol
Exact Mass628.36
IUPAC Name2-[2-[6-[2-[6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexoxy]propanoyloxy]hexoxy]propanoylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCCCCCOC(C)C(=O)OCCCCCCOC(C)C(=O)NCCOC(=O)C(=C)C
InChIInChI=1S/C31H52N2O11/c1-23(2)28(35)42-21-15-32-27(34)25(5)39-17-11-7-9-13-19-41-30(37)26(6)40-18-12-8-10-14-20-44-31(38)33-16-22-43-29(36)24(3)4/h25-26H,1,3,7-22H2,2,4-6H3,(H,32,34)(H,33,38)
InChIKeyXTSDAXVFAYGVIC-UHFFFAOYSA-N
XLogP3.54
TPSA164.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-(heptoxycarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate
CID 129193329
2-(2-methoxypropanoylamino)ethyl 2-methylprop-2-enoate
CID 89184726
4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]butyl 2-tert-butyl-4,4-dimethylpentanoate
CID 170127966
9-propan-2-yloxynonyl 2-methylprop-2-enoate
CID 58451766
2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 171651386
tert-butyl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate
CID 88981147
2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate
CID 123465925
6-(3-trimethoxysilylpropylcarbamoyloxy)hexyl 2-methylprop-2-enoate
CID 171791213
2-[2-(4-methylpentoxy)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 166456371
3-acetamidopropyl 2-methylprop-2-enoate
CID 15055173
2-[2-(propanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167060925
3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propanoic acid
CID 88965929

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[2-[6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexoxy]propanoyloxy]hexoxy]propanoylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[6-[2-[6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexoxy]propanoyloxy]hexoxy]propanoylamino]ethyl 2-methylprop-2-enoate (CID 170087554) is 2-[2-[6-[2-[6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexoxy]propanoyloxy]hexoxy]propanoylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[6-[2-[6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexoxy]propanoyloxy]hexoxy]propanoylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[6-[2-[6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexoxy]propanoyloxy]hexoxy]propanoylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCCCCCCOC(C)C(=O)OCCCCCCOC(C)C(=O)NCCOC(=O)C(=C)C.
What is the InChIKey of 2-[2-[6-[2-[6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexoxy]propanoyloxy]hexoxy]propanoylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is XTSDAXVFAYGVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N2O11/c1-23(2)28(35)42-21-15-32-27(34)25(5)39-17-11-7-9-13-19-41-30(37)26(6)40-18-12-8-10-14-20-44-31(38)33-16-22-43-29(36)24(3)4/h25-26H,1,3,7-22H2,2,4-6H3,(H,32,34)(H,33,38).
What are the key properties of 2-[2-[6-[2-[6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexoxy]propanoyloxy]hexoxy]propanoylamino]ethyl 2-methylprop-2-enoate?
2-[2-[6-[2-[6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexoxy]propanoyloxy]hexoxy]propanoylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 628.76 g/mol, XLogP of 3.54, 26 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[2-[6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexoxy]propanoyloxy]hexoxy]propanoylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 170087554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).