(4-butan-2-ylphenyl)methyl 2-methylprop-2-enoate;2,2-dimethyl-N-(7-methyl-6-oxooct-7-enyl)butanamide;2-ethenoxyethyl 2,2-dimethylbutanoate;2-[ethenyl(methyl)amino]ethyl 2,2-dimethylbutanoate;pentakis(methyl 2,2-dimethylbutanoate);2-(2-methylprop-2-enoylsulfanyl)ethyl 2,2-dimethylbutanoate

C98H176N2O22S — CID 159354499

IUPAC(4-butan-2-ylphenyl)methyl 2-methylprop-2-enoate;2,2-dimethyl-N-(7-methyl-6-oxooct-7-enyl)butanamide;2-ethenoxyethyl 2,2-dimethylbutanoate;2-[ethenyl(methyl)amino]ethyl 2,2-dimethylbutanoate;pentakis(methyl 2,2-dimethylbutanoate);2-(2-methylprop-2-enoylsulfanyl)ethyl 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)CCCCCNC(=O)C(C)(C)CC.C=C(C)C(=O)OCc1ccc(C(C)CC)cc1.C=C(C)C(=O)SCCOC(=O)C(C)(C)CC.C=CN(C)CCOC(=O)C(C)(C)CC.C=COCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC
InChIInChI=1S/C15H27NO2.C15H20O2.C12H20O3S.C11H21NO2.C10H18O3.5C7H14O2/c1-6-15(4,5)14(18)16-11-9-7-8-10-13(17)12(2)3;1-5-12(4)14-8-6-13(7-9-14)10-17-15(16)11(2)3;1-6-12(4,5)11(14)15-7-8-16-10(13)9(2)3;1-6-11(3,4)10(13)14-9-8-12(5)7-2;1-5-10(3,4)9(11)13-8-7-12-6-2;5*1-5-7(2,3)6(8)9-4/h2,6-11H2,1,3-5H3,(H,16,18);6-9,12H,2,5,10H2,1,3-4H3;2,6-8H2,1,3-5H3;7H,2,6,8-9H2,1,3-5H3;6H,2,5,7-8H2,1,3-4H3;5*5H2,1-4H3
InChIKeyLHTHBKIGTXYFOM-UHFFFAOYSA-N
MW1766.54 g/mol
LogP22.01
Rot. Bonds42

About (4-butan-2-ylphenyl)methyl 2-methylprop-2-enoate;2,2-dimethyl-N-(7-methyl-6-oxooct-7-enyl)butanamide;2-ethenoxyethyl 2,2-dimethylbutanoate;2-[ethenyl(methyl)amino]ethyl 2,2-dimethylbutanoate;pentakis(methyl 2,2-dimethylbutanoate);2-(2-methylprop-2-enoylsulfanyl)ethyl 2,2-dimethylbutanoate

(4-butan-2-ylphenyl)methyl 2-methylprop-2-enoate;2,2-dimethyl-N-(7-methyl-6-oxooct-7-enyl)butanamide;2-ethenoxyethyl 2,2-dimethylbutanoate;2-[ethenyl(methyl)amino]ethyl 2,2-dimethylbutanoate;pentakis(methyl 2,2-dimethylbutanoate);2-(2-methylprop-2-enoylsulfanyl)ethyl 2,2-dimethylbutanoate (PubChem CID 159354499) has the molecular formula C98H176N2O22S and a molecular weight of 1766.54 g/mol. Its IUPAC name is (4-butan-2-ylphenyl)methyl 2-methylprop-2-enoate;2,2-dimethyl-N-(7-methyl-6-oxooct-7-enyl)butanamide;2-ethenoxyethyl 2,2-dimethylbutanoate;2-[ethenyl(methyl)amino]ethyl 2,2-dimethylbutanoate;pentakis(methyl 2,2-dimethylbutanoate);2-(2-methylprop-2-enoylsulfanyl)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(4-butan-2-ylphenyl)methyl 2-methylprop-2-enoate;2,2-dimethyl-N-(7-methyl-6-oxooct-7-enyl)butanamide;2-ethenoxyethyl 2,2-dimethylbutanoate;2-[ethenyl(methyl)amino]ethyl 2,2-dimethylbutanoate;pentakis(methyl 2,2-dimethylbutanoate);2-(2-methylprop-2-enoylsulfanyl)ethyl 2,2-dimethylbutanoate
PubChem CID159354499
Molecular FormulaC98H176N2O22S
Molecular Weight1766.54 g/mol
Exact Mass1765.24
IUPAC Name(4-butan-2-ylphenyl)methyl 2-methylprop-2-enoate;2,2-dimethyl-N-(7-methyl-6-oxooct-7-enyl)butanamide;2-ethenoxyethyl 2,2-dimethylbutanoate;2-[ethenyl(methyl)amino]ethyl 2,2-dimethylbutanoate;pentakis(methyl 2,2-dimethylbutanoate);2-(2-methylprop-2-enoylsulfanyl)ethyl 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)CCCCCNC(=O)C(C)(C)CC.C=C(C)C(=O)OCc1ccc(C(C)CC)cc1.C=C(C)C(=O)SCCOC(=O)C(C)(C)CC.C=CN(C)CCOC(=O)C(C)(C)CC.C=COCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC
InChIInChI=1S/C15H27NO2.C15H20O2.C12H20O3S.C11H21NO2.C10H18O3.5C7H14O2/c1-6-15(4,5)14(18)16-11-9-7-8-10-13(17)12(2)3;1-5-12(4)14-8-6-13(7-9-14)10-17-15(16)11(2)3;1-6-12(4,5)11(14)15-7-8-16-10(13)9(2)3;1-6-11(3,4)10(13)14-9-8-12(5)7-2;1-5-10(3,4)9(11)13-8-7-12-6-2;5*1-5-7(2,3)6(8)9-4/h2,6-11H2,1,3-5H3,(H,16,18);6-9,12H,2,5,10H2,1,3-4H3;2,6-8H2,1,3-5H3;7H,2,6,8-9H2,1,3-5H3;6H,2,5,7-8H2,1,3-4H3;5*5H2,1-4H3
InChIKeyLHTHBKIGTXYFOM-UHFFFAOYSA-N
XLogP22.01
TPSA312.41 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds42
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001766.54
LogP ≤ 522.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (4-butan-2-ylphenyl)methyl 2-methylprop-2-enoate;2,2-dimethyl-N-(7-methyl-6-oxooct-7-enyl)butanamide;2-ethenoxyethyl 2,2-dimethylbutanoate;2-[ethenyl(methyl)amino]ethyl 2,2-dimethylbutanoate;pentakis(methyl 2,2-dimethylbutanoate);2-(2-methylprop-2-enoylsulfanyl)ethyl 2,2-dimethylbutanoate with MolForge

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Related Compounds

(4-butan-2-ylphenyl)methyl N-[3-(2-methylbutan-2-ylsulfanyl)propyl]carbamate
CID 123249146
disodium;2-[(4-butan-2-ylphenyl)methyl-(carboxylatomethyl)amino]acetate;bis(2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid);2,2-dimethylbutanamide;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate)
CID 157266353
sodium;2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;tetrakis(butan-2-ylphosphonic acid);2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonate;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate;tris(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate);prop-2-enyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide
CID 158847212
(4-butan-2-ylphenyl)methyl 3,4-dihydroxybenzoate;methyl 2,2-dimethylbutanoate
CID 90875258
benzyl 2,2-dimethylbutanoate;benzyl 2-methylprop-2-enoate;2,2-dimethylbutanoic acid;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;phosphanide
CID 158771816
2-ethenoxyethyl 2,2-dimethylbutanoate
CID 21026949
sodium;2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 161045438
butan-2-ylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;hexyl 2,2-dimethylbutanoate;bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);2-methoxyethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate)
CID 158943986
4-butan-2-ylbenzoic acid;heptakis(2,2-dimethylbutanoic acid);octakis(methyl 2,2-dimethylbutanoate)
CID 158672015
2-[(4-butan-2-ylphenyl)methyl-[5-(2-methylprop-2-enoyloxy)-2-oxopentyl]amino]acetic acid
CID 58340233
2-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate
CID 58611640
4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxymethyl]benzoate
CID 140856684

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl)methyl 2-methylprop-2-enoate;2,2-dimethyl-N-(7-methyl-6-oxooct-7-enyl)butanamide;2-ethenoxyethyl 2,2-dimethylbutanoate;2-[ethenyl(methyl)amino]ethyl 2,2-dimethylbutanoate;pentakis(methyl 2,2-dimethylbutanoate);2-(2-methylprop-2-enoylsulfanyl)ethyl 2,2-dimethylbutanoate?
The IUPAC name of (4-butan-2-ylphenyl)methyl 2-methylprop-2-enoate;2,2-dimethyl-N-(7-methyl-6-oxooct-7-enyl)butanamide;2-ethenoxyethyl 2,2-dimethylbutanoate;2-[ethenyl(methyl)amino]ethyl 2,2-dimethylbutanoate;pentakis(methyl 2,2-dimethylbutanoate);2-(2-methylprop-2-enoylsulfanyl)ethyl 2,2-dimethylbutanoate (CID 159354499) is (4-butan-2-ylphenyl)methyl 2-methylprop-2-enoate;2,2-dimethyl-N-(7-methyl-6-oxooct-7-enyl)butanamide;2-ethenoxyethyl 2,2-dimethylbutanoate;2-[ethenyl(methyl)amino]ethyl 2,2-dimethylbutanoate;pentakis(methyl 2,2-dimethylbutanoate);2-(2-methylprop-2-enoylsulfanyl)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for (4-butan-2-ylphenyl)methyl 2-methylprop-2-enoate;2,2-dimethyl-N-(7-methyl-6-oxooct-7-enyl)butanamide;2-ethenoxyethyl 2,2-dimethylbutanoate;2-[ethenyl(methyl)amino]ethyl 2,2-dimethylbutanoate;pentakis(methyl 2,2-dimethylbutanoate);2-(2-methylprop-2-enoylsulfanyl)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for (4-butan-2-ylphenyl)methyl 2-methylprop-2-enoate;2,2-dimethyl-N-(7-methyl-6-oxooct-7-enyl)butanamide;2-ethenoxyethyl 2,2-dimethylbutanoate;2-[ethenyl(methyl)amino]ethyl 2,2-dimethylbutanoate;pentakis(methyl 2,2-dimethylbutanoate);2-(2-methylprop-2-enoylsulfanyl)ethyl 2,2-dimethylbutanoate is C=C(C)C(=O)CCCCCNC(=O)C(C)(C)CC.C=C(C)C(=O)OCc1ccc(C(C)CC)cc1.C=C(C)C(=O)SCCOC(=O)C(C)(C)CC.C=CN(C)CCOC(=O)C(C)(C)CC.C=COCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.
What is the InChIKey of (4-butan-2-ylphenyl)methyl 2-methylprop-2-enoate;2,2-dimethyl-N-(7-methyl-6-oxooct-7-enyl)butanamide;2-ethenoxyethyl 2,2-dimethylbutanoate;2-[ethenyl(methyl)amino]ethyl 2,2-dimethylbutanoate;pentakis(methyl 2,2-dimethylbutanoate);2-(2-methylprop-2-enoylsulfanyl)ethyl 2,2-dimethylbutanoate?
The InChIKey is LHTHBKIGTXYFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2.C15H20O2.C12H20O3S.C11H21NO2.C10H18O3.5C7H14O2/c1-6-15(4,5)14(18)16-11-9-7-8-10-13(17)12(2)3;1-5-12(4)14-8-6-13(7-9-14)10-17-15(16)11(2)3;1-6-12(4,5)11(14)15-7-8-16-10(13)9(2)3;1-6-11(3,4)10(13)14-9-8-12(5)7-2;1-5-10(3,4)9(11)13-8-7-12-6-2;5*1-5-7(2,3)6(8)9-4/h2,6-11H2,1,3-5H3,(H,16,18);6-9,12H,2,5,10H2,1,3-4H3;2,6-8H2,1,3-5H3;7H,2,6,8-9H2,1,3-5H3;6H,2,5,7-8H2,1,3-4H3;5*5H2,1-4H3.
What are the key properties of (4-butan-2-ylphenyl)methyl 2-methylprop-2-enoate;2,2-dimethyl-N-(7-methyl-6-oxooct-7-enyl)butanamide;2-ethenoxyethyl 2,2-dimethylbutanoate;2-[ethenyl(methyl)amino]ethyl 2,2-dimethylbutanoate;pentakis(methyl 2,2-dimethylbutanoate);2-(2-methylprop-2-enoylsulfanyl)ethyl 2,2-dimethylbutanoate?
(4-butan-2-ylphenyl)methyl 2-methylprop-2-enoate;2,2-dimethyl-N-(7-methyl-6-oxooct-7-enyl)butanamide;2-ethenoxyethyl 2,2-dimethylbutanoate;2-[ethenyl(methyl)amino]ethyl 2,2-dimethylbutanoate;pentakis(methyl 2,2-dimethylbutanoate);2-(2-methylprop-2-enoylsulfanyl)ethyl 2,2-dimethylbutanoate has a molecular weight of 1766.54 g/mol, XLogP of 22.01, 42 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl)methyl 2-methylprop-2-enoate;2,2-dimethyl-N-(7-methyl-6-oxooct-7-enyl)butanamide;2-ethenoxyethyl 2,2-dimethylbutanoate;2-[ethenyl(methyl)amino]ethyl 2,2-dimethylbutanoate;pentakis(methyl 2,2-dimethylbutanoate);2-(2-methylprop-2-enoylsulfanyl)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 159354499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).