2-cyanoethyl 2,2-dimethylbutanoate;tris(2-cyanoethyl 2-methylbutanoate);(4-ethenylphenyl)methyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate

C82H129N5O24 — CID 160682884

IUPAC2-cyanoethyl 2,2-dimethylbutanoate;tris(2-cyanoethyl 2-methylbutanoate);(4-ethenylphenyl)methyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate
SMILESC=C(C)C(=O)OCCOC(=O)C(C)CC.C=CC(=O)OCCNC(=O)OCCOC(=O)C(C)(C)CC.C=CC(=O)OCCOC(=O)C(C)CC.C=Cc1ccc(COC(=O)C(C)CC)cc1.CCC(C)(C)C(=O)OCCC#N.CCC(C)C(=O)OCCC#N.CCC(C)C(=O)OCCC#N.CCC(C)C(=O)OCCC#N
InChIInChI=1S/C14H23NO6.C14H18O2.C11H18O4.C10H16O4.C9H15NO2.3C8H13NO2/c1-5-11(16)19-8-7-15-13(18)21-10-9-20-12(17)14(3,4)6-2;1-4-11(3)14(15)16-10-13-8-6-12(5-2)7-9-13;1-5-9(4)11(13)15-7-6-14-10(12)8(2)3;1-4-8(3)10(12)14-7-6-13-9(11)5-2;1-4-9(2,3)8(11)12-7-5-6-10;3*1-3-7(2)8(10)11-6-4-5-9/h5H,1,6-10H2,2-4H3,(H,15,18);5-9,11H,2,4,10H2,1,3H3;9H,2,5-7H2,1,3-4H3;5,8H,2,4,6-7H2,1,3H3;4-5,7H2,1-3H3;3*7H,3-4,6H2,1-2H3
InChIKeyROJNQDDLBYTWNE-UHFFFAOYSA-N
MW1568.94 g/mol
LogP14.19
Rot. Bonds42

About 2-cyanoethyl 2,2-dimethylbutanoate;tris(2-cyanoethyl 2-methylbutanoate);(4-ethenylphenyl)methyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate

2-cyanoethyl 2,2-dimethylbutanoate;tris(2-cyanoethyl 2-methylbutanoate);(4-ethenylphenyl)methyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate (PubChem CID 160682884) has the molecular formula C82H129N5O24 and a molecular weight of 1568.94 g/mol. Its IUPAC name is 2-cyanoethyl 2,2-dimethylbutanoate;tris(2-cyanoethyl 2-methylbutanoate);(4-ethenylphenyl)methyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-cyanoethyl 2,2-dimethylbutanoate;tris(2-cyanoethyl 2-methylbutanoate);(4-ethenylphenyl)methyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate
PubChem CID160682884
Molecular FormulaC82H129N5O24
Molecular Weight1568.94 g/mol
Exact Mass1567.90
IUPAC Name2-cyanoethyl 2,2-dimethylbutanoate;tris(2-cyanoethyl 2-methylbutanoate);(4-ethenylphenyl)methyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate
SMILESC=C(C)C(=O)OCCOC(=O)C(C)CC.C=CC(=O)OCCNC(=O)OCCOC(=O)C(C)(C)CC.C=CC(=O)OCCOC(=O)C(C)CC.C=Cc1ccc(COC(=O)C(C)CC)cc1.CCC(C)(C)C(=O)OCCC#N.CCC(C)C(=O)OCCC#N.CCC(C)C(=O)OCCC#N.CCC(C)C(=O)OCCC#N
InChIInChI=1S/C14H23NO6.C14H18O2.C11H18O4.C10H16O4.C9H15NO2.3C8H13NO2/c1-5-11(16)19-8-7-15-13(18)21-10-9-20-12(17)14(3,4)6-2;1-4-11(3)14(15)16-10-13-8-6-12(5-2)7-9-13;1-5-9(4)11(13)15-7-6-14-10(12)8(2)3;1-4-8(3)10(12)14-7-6-13-9(11)5-2;1-4-9(2,3)8(11)12-7-5-6-10;3*1-3-7(2)8(10)11-6-4-5-9/h5H,1,6-10H2,2-4H3,(H,15,18);5-9,11H,2,4,10H2,1,3H3;9H,2,5-7H2,1,3-4H3;5,8H,2,4,6-7H2,1,3H3;4-5,7H2,1-3H3;3*7H,3-4,6H2,1-2H3
InChIKeyROJNQDDLBYTWNE-UHFFFAOYSA-N
XLogP14.19
TPSA422.79 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds42
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001568.94
LogP ≤ 514.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

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'}

Analyze 2-cyanoethyl 2,2-dimethylbutanoate;tris(2-cyanoethyl 2-methylbutanoate);(4-ethenylphenyl)methyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate with MolForge

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Related Compounds

2,2-dimethyl-N-[2-(2-methylprop-2-enoylamino)ethyl]butanamide;(4-ethenylphenyl)methyl 2-methylbutanoate;[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2-methylbutanoate;[2-hydroxy-4-(prop-2-enoyloxymethyl)cyclohexyl] 2-methylbutanoate;2-(2-methylprop-2-enoylamino)ethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2,2-dimethylbutanoate;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate
CID 158658056
N,N-bis(2-cyanoethyl)-2-methylbutanamide;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate;[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2,2-dimethylbutanoate;2-methylbutanoic acid;4-(2-methylbutanoyloxymethyl)benzoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate
CID 160954009
2-cyanoethyl 2-methylbutanoate;2-ethoxyethyl 2-methylbutanoate;2-methoxyethyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;bis(2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate)
CID 158015209
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate
CID 158293051
2-cyanoethyl 2,2-dimethylbutanoate;2-cyanoethyl 2-(hydroxymethyl)-2-methylbutanoate;2-cyanoethyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate
CID 159306166
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate
CID 161202218
2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate
CID 161211037
2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 91147107
(4-ethenylphenyl)methyl 2,2-dimethylbutanoate
CID 20764938
2-cyanoethyl 2-methylprop-2-enoate;2-cyanoethyl prop-2-enoate
CID 175522634
2-methylbutanenitrile;2-methylbutanoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate
CID 123700483
2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 91574980

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 2,2-dimethylbutanoate;tris(2-cyanoethyl 2-methylbutanoate);(4-ethenylphenyl)methyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate?
The IUPAC name of 2-cyanoethyl 2,2-dimethylbutanoate;tris(2-cyanoethyl 2-methylbutanoate);(4-ethenylphenyl)methyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate (CID 160682884) is 2-cyanoethyl 2,2-dimethylbutanoate;tris(2-cyanoethyl 2-methylbutanoate);(4-ethenylphenyl)methyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate.
What is the SMILES notation for 2-cyanoethyl 2,2-dimethylbutanoate;tris(2-cyanoethyl 2-methylbutanoate);(4-ethenylphenyl)methyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate?
The canonical SMILES for 2-cyanoethyl 2,2-dimethylbutanoate;tris(2-cyanoethyl 2-methylbutanoate);(4-ethenylphenyl)methyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate is C=C(C)C(=O)OCCOC(=O)C(C)CC.C=CC(=O)OCCNC(=O)OCCOC(=O)C(C)(C)CC.C=CC(=O)OCCOC(=O)C(C)CC.C=Cc1ccc(COC(=O)C(C)CC)cc1.CCC(C)(C)C(=O)OCCC#N.CCC(C)C(=O)OCCC#N.CCC(C)C(=O)OCCC#N.CCC(C)C(=O)OCCC#N.
What is the InChIKey of 2-cyanoethyl 2,2-dimethylbutanoate;tris(2-cyanoethyl 2-methylbutanoate);(4-ethenylphenyl)methyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate?
The InChIKey is ROJNQDDLBYTWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO6.C14H18O2.C11H18O4.C10H16O4.C9H15NO2.3C8H13NO2/c1-5-11(16)19-8-7-15-13(18)21-10-9-20-12(17)14(3,4)6-2;1-4-11(3)14(15)16-10-13-8-6-12(5-2)7-9-13;1-5-9(4)11(13)15-7-6-14-10(12)8(2)3;1-4-8(3)10(12)14-7-6-13-9(11)5-2;1-4-9(2,3)8(11)12-7-5-6-10;3*1-3-7(2)8(10)11-6-4-5-9/h5H,1,6-10H2,2-4H3,(H,15,18);5-9,11H,2,4,10H2,1,3H3;9H,2,5-7H2,1,3-4H3;5,8H,2,4,6-7H2,1,3H3;4-5,7H2,1-3H3;3*7H,3-4,6H2,1-2H3.
What are the key properties of 2-cyanoethyl 2,2-dimethylbutanoate;tris(2-cyanoethyl 2-methylbutanoate);(4-ethenylphenyl)methyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate?
2-cyanoethyl 2,2-dimethylbutanoate;tris(2-cyanoethyl 2-methylbutanoate);(4-ethenylphenyl)methyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate has a molecular weight of 1568.94 g/mol, XLogP of 14.19, 42 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 2,2-dimethylbutanoate;tris(2-cyanoethyl 2-methylbutanoate);(4-ethenylphenyl)methyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate is sourced from PubChem (CID 160682884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).