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

C120H194N6O39 — CID 158658056

IUPAC2,2-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
SMILESC=C(C)C(=O)NCCNC(=O)C(C)(C)CC.C=C(C)C(=O)NCCOC(=O)C(C)(C)CC.C=C(C)C(=O)OCC1CCC(OC(=O)C(C)CC)C(O)C1.C=C(C)C(=O)OCCNC(=O)OCCOC(=O)C(C)CC.C=CC(=O)OCC1CCC(OC(=O)C(C)CC)C(O)C1.C=CC(=O)OCCNC(=O)OCCOC(=O)C(C)(C)CC.C=CC(=O)OCCNC(=O)OCCOC(=O)C(C)CC.C=CC(=O)OCCOC(=O)C(C)CC.C=Cc1ccc(COC(=O)C(C)CC)cc1
InChIInChI=1S/C16H26O5.C15H24O5.2C14H23NO6.C14H18O2.C13H21NO6.C12H22N2O2.C12H21NO3.C10H16O4/c1-5-11(4)16(19)21-14-7-6-12(8-13(14)17)9-20-15(18)10(2)3;1-4-10(3)15(18)20-13-7-6-11(8-12(13)16)9-19-14(17)5-2;1-5-11(4)13(17)20-8-9-21-14(18)15-6-7-19-12(16)10(2)3;1-5-11(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;1-4-10(3)12(16)19-8-9-20-13(17)14-6-7-18-11(15)5-2;1-6-12(4,5)11(16)14-8-7-13-10(15)9(2)3;1-6-12(4,5)11(15)16-8-7-13-10(14)9(2)3;1-4-8(3)10(12)14-7-6-13-9(11)5-2/h11-14,17H,2,5-9H2,1,3-4H3;5,10-13,16H,2,4,6-9H2,1,3H3;11H,2,5-9H2,1,3-4H3,(H,15,18);5H,1,6-10H2,2-4H3,(H,15,18);5-9,11H,2,4,10H2,1,3H3;5,10H,2,4,6-9H2,1,3H3,(H,14,17);2,6-8H2,1,3-5H3,(H,13,15)(H,14,16);2,6-8H2,1,3-5H3,(H,13,14);5,8H,2,4,6-7H2,1,3H3
InChIKeyICKABEJFNNGJFT-UHFFFAOYSA-N
MW2344.87 g/mol
LogP15.55
Rot. Bonds62

About 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

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 (PubChem CID 158658056) has the molecular formula C120H194N6O39 and a molecular weight of 2344.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID158658056
Molecular FormulaC120H194N6O39
Molecular Weight2344.87 g/mol
Exact Mass2343.34
IUPAC Name2,2-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
SMILESC=C(C)C(=O)NCCNC(=O)C(C)(C)CC.C=C(C)C(=O)NCCOC(=O)C(C)(C)CC.C=C(C)C(=O)OCC1CCC(OC(=O)C(C)CC)C(O)C1.C=C(C)C(=O)OCCNC(=O)OCCOC(=O)C(C)CC.C=CC(=O)OCC1CCC(OC(=O)C(C)CC)C(O)C1.C=CC(=O)OCCNC(=O)OCCOC(=O)C(C)(C)CC.C=CC(=O)OCCNC(=O)OCCOC(=O)C(C)CC.C=CC(=O)OCCOC(=O)C(C)CC.C=Cc1ccc(COC(=O)C(C)CC)cc1
InChIInChI=1S/C16H26O5.C15H24O5.2C14H23NO6.C14H18O2.C13H21NO6.C12H22N2O2.C12H21NO3.C10H16O4/c1-5-11(4)16(19)21-14-7-6-12(8-13(14)17)9-20-15(18)10(2)3;1-4-10(3)15(18)20-13-7-6-11(8-12(13)16)9-19-14(17)5-2;1-5-11(4)13(17)20-8-9-21-14(18)15-6-7-19-12(16)10(2)3;1-5-11(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;1-4-10(3)12(16)19-8-9-20-13(17)14-6-7-18-11(15)5-2;1-6-12(4,5)11(16)14-8-7-13-10(15)9(2)3;1-6-12(4,5)11(15)16-8-7-13-10(14)9(2)3;1-4-8(3)10(12)14-7-6-13-9(11)5-2/h11-14,17H,2,5-9H2,1,3-4H3;5,10-13,16H,2,4,6-9H2,1,3H3;11H,2,5-9H2,1,3-4H3,(H,15,18);5H,1,6-10H2,2-4H3,(H,15,18);5-9,11H,2,4,10H2,1,3H3;5,10H,2,4,6-9H2,1,3H3,(H,14,17);2,6-8H2,1,3-5H3,(H,13,15)(H,14,16);2,6-8H2,1,3-5H3,(H,13,14);5,8H,2,4,6-7H2,1,3H3
InChIKeyICKABEJFNNGJFT-UHFFFAOYSA-N
XLogP15.55
TPSA610.95 Ų
H-Bond Donors8
H-Bond Acceptors39
Rotatable Bonds62
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002344.87
LogP ≤ 515.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1039

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 2,2-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)NCCNC(=O)C(C)(C)CC.C=C(C)C(=O)NCCOC(=O)C(C)(C)CC.C=C(C)C(=O)OCC1CCC(OC(=O)C(C)CC)C(O)C1.C=C(C)C(=O)OCCNC(=O)OCCOC(=O)C(C)CC.C=CC(=O)OCC1CCC(OC(=O)C(C)CC)C(O)C1.C=CC(=O)OCCNC(=O)OCCOC(=O)C(C)(C)CC.C=CC(=O)OCCNC(=O)OCCOC(=O)C(C)CC.C=CC(=O)OCCOC(=O)C(C)CC.C=Cc1ccc(COC(=O)C(C)CC)cc1.
What is the InChIKey of 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?
The InChIKey is ICKABEJFNNGJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5.C15H24O5.2C14H23NO6.C14H18O2.C13H21NO6.C12H22N2O2.C12H21NO3.C10H16O4/c1-5-11(4)16(19)21-14-7-6-12(8-13(14)17)9-20-15(18)10(2)3;1-4-10(3)15(18)20-13-7-6-11(8-12(13)16)9-19-14(17)5-2;1-5-11(4)13(17)20-8-9-21-14(18)15-6-7-19-12(16)10(2)3;1-5-11(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;1-4-10(3)12(16)19-8-9-20-13(17)14-6-7-18-11(15)5-2;1-6-12(4,5)11(16)14-8-7-13-10(15)9(2)3;1-6-12(4,5)11(15)16-8-7-13-10(14)9(2)3;1-4-8(3)10(12)14-7-6-13-9(11)5-2/h11-14,17H,2,5-9H2,1,3-4H3;5,10-13,16H,2,4,6-9H2,1,3H3;11H,2,5-9H2,1,3-4H3,(H,15,18);5H,1,6-10H2,2-4H3,(H,15,18);5-9,11H,2,4,10H2,1,3H3;5,10H,2,4,6-9H2,1,3H3,(H,14,17);2,6-8H2,1,3-5H3,(H,13,15)(H,14,16);2,6-8H2,1,3-5H3,(H,13,14);5,8H,2,4,6-7H2,1,3H3.
What are the key properties of 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?
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 has a molecular weight of 2344.87 g/mol, XLogP of 15.55, 62 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158658056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).