4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]butyl 2-tert-butyl-4,4-dimethylpentanoate

C22H39NO6 — CID 170127966

IUPAC4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]butyl 2-tert-butyl-4,4-dimethylpentanoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCCCOC(=O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H39NO6/c1-16(2)18(24)28-14-11-23-20(26)29-13-10-9-12-27-19(25)17(22(6,7)8)15-21(3,4)5/h17H,1,9-15H2,2-8H3,(H,23,26)
InChIKeyHKQLVHGGRDNITR-UHFFFAOYSA-N
MW413.56 g/mol
LogP4.25
Rot. Bonds11

About 4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]butyl 2-tert-butyl-4,4-dimethylpentanoate

4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]butyl 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 170127966) has the molecular formula C22H39NO6 and a molecular weight of 413.56 g/mol. Its IUPAC name is 4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]butyl 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Name4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]butyl 2-tert-butyl-4,4-dimethylpentanoate
PubChem CID170127966
Molecular FormulaC22H39NO6
Molecular Weight413.56 g/mol
Exact Mass413.28
IUPAC Name4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]butyl 2-tert-butyl-4,4-dimethylpentanoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCCCOC(=O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H39NO6/c1-16(2)18(24)28-14-11-23-20(26)29-13-10-9-12-27-19(25)17(22(6,7)8)15-21(3,4)5/h17H,1,9-15H2,2-8H3,(H,23,26)
InChIKeyHKQLVHGGRDNITR-UHFFFAOYSA-N
XLogP4.25
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate
CID 123465925
2-(2,2,5,5-tetramethylhexan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 89000267
2-acetamidoethyl 2-tert-butyl-4,4-dimethylpentanoate
CID 145419012
tert-butyl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate
CID 88981147
2-[2-[6-[2-[6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexoxy]propanoyloxy]hexoxy]propanoylamino]ethyl 2-methylprop-2-enoate
CID 170087554
2-(2,2,4-trimethylpentan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 166881112
2-[2-(heptoxycarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate
CID 129193329
2-[2-(propanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167060925
3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propanoic acid
CID 88965929
[3,5,5-trimethyl-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexyl] 4-(2-methylprop-2-enoyloxy)butanoate
CID 58059959
6-(3-trimethoxysilylpropylcarbamoyloxy)hexyl 2-methylprop-2-enoate
CID 171791213
2-[2-(4-methylpentoxy)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 166456371

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]butyl 2-tert-butyl-4,4-dimethylpentanoate?
The IUPAC name of 4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]butyl 2-tert-butyl-4,4-dimethylpentanoate (CID 170127966) is 4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]butyl 2-tert-butyl-4,4-dimethylpentanoate.
What is the SMILES notation for 4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]butyl 2-tert-butyl-4,4-dimethylpentanoate?
The canonical SMILES for 4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]butyl 2-tert-butyl-4,4-dimethylpentanoate is C=C(C)C(=O)OCCNC(=O)OCCCCOC(=O)C(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]butyl 2-tert-butyl-4,4-dimethylpentanoate?
The InChIKey is HKQLVHGGRDNITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO6/c1-16(2)18(24)28-14-11-23-20(26)29-13-10-9-12-27-19(25)17(22(6,7)8)15-21(3,4)5/h17H,1,9-15H2,2-8H3,(H,23,26).
What are the key properties of 4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]butyl 2-tert-butyl-4,4-dimethylpentanoate?
4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]butyl 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 413.56 g/mol, XLogP of 4.25, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]butyl 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 170127966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).