2-(2-methylprop-2-enoyloxy)ethyl 4-cyanatobutanoate

C11H15NO5 — CID 129107798

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 4-cyanatobutanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCCOC#N
InChIInChI=1S/C11H15NO5/c1-9(2)11(14)17-7-6-16-10(13)4-3-5-15-8-12/h1,3-7H2,2H3
InChIKeyZSXCNYOIQZRCHM-UHFFFAOYSA-N
MW241.24 g/mol
LogP0.93
Rot. Bonds8

About 2-(2-methylprop-2-enoyloxy)ethyl 4-cyanatobutanoate

2-(2-methylprop-2-enoyloxy)ethyl 4-cyanatobutanoate (PubChem CID 129107798) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4-cyanatobutanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 4-cyanatobutanoate
PubChem CID129107798
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 4-cyanatobutanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCCOC#N
InChIInChI=1S/C11H15NO5/c1-9(2)11(14)17-7-6-16-10(13)4-3-5-15-8-12/h1,3-7H2,2H3
InChIKeyZSXCNYOIQZRCHM-UHFFFAOYSA-N
XLogP0.93
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 7-cyanatoheptanoate
CID 129129906
2-(3-cyanatopropanoyloxy)ethyl 2-methylprop-2-enoate
CID 129129901
[4-[3-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutyl] 6-cyanato-2-isocyanatohexanoate
CID 58113305
1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
CID 19981207
propyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157240660
3-(2-methylprop-2-enoyloxy)propyl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate
CID 58241584
2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314
2-(2-methylprop-2-enoyloxy)ethyl 8-hydroxyoctanoate
CID 141150360
2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
CID 102447588
4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 140816543
2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate
CID 58942580
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-cyanatobutanoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-cyanatobutanoate (CID 129107798) is 2-(2-methylprop-2-enoyloxy)ethyl 4-cyanatobutanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 4-cyanatobutanoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 4-cyanatobutanoate is C=C(C)C(=O)OCCOC(=O)CCCOC#N.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 4-cyanatobutanoate?
The InChIKey is ZSXCNYOIQZRCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c1-9(2)11(14)17-7-6-16-10(13)4-3-5-15-8-12/h1,3-7H2,2H3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4-cyanatobutanoate?
2-(2-methylprop-2-enoyloxy)ethyl 4-cyanatobutanoate has a molecular weight of 241.24 g/mol, XLogP of 0.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 4-cyanatobutanoate is sourced from PubChem (CID 129107798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).