benzyl 2-methylbutanoate;butyl 2-methylbutanoate;2-(diethylamino)ethyl 2,2-dimethylbutanoate;bis(2-(diethylamino)ethyl 2-methylbutanoate);tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);3-(dimethylamino)propyl 2-methylbutanoate;tris(2-ethylhexyl 2-methylbutanoate);hexyl 2-methylbutanoate;2-hydroxyethyl 2-methylbutanoate

C158H316N8O31 — CID 159669946

IUPACbenzyl 2-methylbutanoate;butyl 2-methylbutanoate;2-(diethylamino)ethyl 2,2-dimethylbutanoate;bis(2-(diethylamino)ethyl 2-methylbutanoate);tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);3-(dimethylamino)propyl 2-methylbutanoate;tris(2-ethylhexyl 2-methylbutanoate);hexyl 2-methylbutanoate;2-hydroxyethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCN(C)C.CCC(C)C(=O)OCCN(C)C.CCC(C)C(=O)OCCN(C)C.CCC(C)C(=O)OCCN(C)C.CCC(C)C(=O)OCCN(C)C.CCC(C)C(=O)OCCN(CC)CC.CCC(C)C(=O)OCCN(CC)CC.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCc1ccccc1.CCCCC(CC)COC(=O)C(C)CC.CCCCC(CC)COC(=O)C(C)CC.CCCCC(CC)COC(=O)C(C)CC.CCCCCCOC(=O)C(C)CC.CCCCOC(=O)C(C)CC.CCN(CC)CCOC(=O)C(C)(C)CC
InChIInChI=1S/3C13H26O2.C12H25NO2.C12H16O2.2C11H23NO2.C11H22O2.C10H21NO2.4C9H19NO2.C9H18O2.C7H14O3/c3*1-5-8-9-12(7-3)10-15-13(14)11(4)6-2;1-6-12(4,5)11(14)15-10-9-13(7-2)8-3;1-3-10(2)12(13)14-9-11-7-5-4-6-8-11;2*1-5-10(4)11(13)14-9-8-12(6-2)7-3;1-4-6-7-8-9-13-11(12)10(3)5-2;1-5-9(2)10(12)13-8-6-7-11(3)4;4*1-5-8(2)9(11)12-7-6-10(3)4;1-4-6-7-11-9(10)8(3)5-2;1-3-6(2)7(9)10-5-4-8/h3*11-12H,5-10H2,1-4H3;6-10H2,1-5H3;4-8,10H,3,9H2,1-2H3;2*10H,5-9H2,1-4H3;10H,4-9H2,1-3H3;9H,5-8H2,1-4H3;4*8H,5-7H2,1-4H3;8H,4-7H2,1-3H3;6,8H,3-5H2,1-2H3
InChIKeyMTWIMMWVRVNPJQ-UHFFFAOYSA-N
MW2824.29 g/mol
LogP32.47
Rot. Bonds91

About benzyl 2-methylbutanoate;butyl 2-methylbutanoate;2-(diethylamino)ethyl 2,2-dimethylbutanoate;bis(2-(diethylamino)ethyl 2-methylbutanoate);tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);3-(dimethylamino)propyl 2-methylbutanoate;tris(2-ethylhexyl 2-methylbutanoate);hexyl 2-methylbutanoate;2-hydroxyethyl 2-methylbutanoate

benzyl 2-methylbutanoate;butyl 2-methylbutanoate;2-(diethylamino)ethyl 2,2-dimethylbutanoate;bis(2-(diethylamino)ethyl 2-methylbutanoate);tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);3-(dimethylamino)propyl 2-methylbutanoate;tris(2-ethylhexyl 2-methylbutanoate);hexyl 2-methylbutanoate;2-hydroxyethyl 2-methylbutanoate (PubChem CID 159669946) has the molecular formula C158H316N8O31 and a molecular weight of 2824.29 g/mol. Its IUPAC name is benzyl 2-methylbutanoate;butyl 2-methylbutanoate;2-(diethylamino)ethyl 2,2-dimethylbutanoate;bis(2-(diethylamino)ethyl 2-methylbutanoate);tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);3-(dimethylamino)propyl 2-methylbutanoate;tris(2-ethylhexyl 2-methylbutanoate);hexyl 2-methylbutanoate;2-hydroxyethyl 2-methylbutanoate.

Molecular Properties

Compound Namebenzyl 2-methylbutanoate;butyl 2-methylbutanoate;2-(diethylamino)ethyl 2,2-dimethylbutanoate;bis(2-(diethylamino)ethyl 2-methylbutanoate);tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);3-(dimethylamino)propyl 2-methylbutanoate;tris(2-ethylhexyl 2-methylbutanoate);hexyl 2-methylbutanoate;2-hydroxyethyl 2-methylbutanoate
PubChem CID159669946
Molecular FormulaC158H316N8O31
Molecular Weight2824.29 g/mol
Exact Mass2822.34
IUPAC Namebenzyl 2-methylbutanoate;butyl 2-methylbutanoate;2-(diethylamino)ethyl 2,2-dimethylbutanoate;bis(2-(diethylamino)ethyl 2-methylbutanoate);tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);3-(dimethylamino)propyl 2-methylbutanoate;tris(2-ethylhexyl 2-methylbutanoate);hexyl 2-methylbutanoate;2-hydroxyethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCN(C)C.CCC(C)C(=O)OCCN(C)C.CCC(C)C(=O)OCCN(C)C.CCC(C)C(=O)OCCN(C)C.CCC(C)C(=O)OCCN(C)C.CCC(C)C(=O)OCCN(CC)CC.CCC(C)C(=O)OCCN(CC)CC.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCc1ccccc1.CCCCC(CC)COC(=O)C(C)CC.CCCCC(CC)COC(=O)C(C)CC.CCCCC(CC)COC(=O)C(C)CC.CCCCCCOC(=O)C(C)CC.CCCCOC(=O)C(C)CC.CCN(CC)CCOC(=O)C(C)(C)CC
InChIInChI=1S/3C13H26O2.C12H25NO2.C12H16O2.2C11H23NO2.C11H22O2.C10H21NO2.4C9H19NO2.C9H18O2.C7H14O3/c3*1-5-8-9-12(7-3)10-15-13(14)11(4)6-2;1-6-12(4,5)11(14)15-10-9-13(7-2)8-3;1-3-10(2)12(13)14-9-11-7-5-4-6-8-11;2*1-5-10(4)11(13)14-9-8-12(6-2)7-3;1-4-6-7-8-9-13-11(12)10(3)5-2;1-5-9(2)10(12)13-8-6-7-11(3)4;4*1-5-8(2)9(11)12-7-6-10(3)4;1-4-6-7-11-9(10)8(3)5-2;1-3-6(2)7(9)10-5-4-8/h3*11-12H,5-10H2,1-4H3;6-10H2,1-5H3;4-8,10H,3,9H2,1-2H3;2*10H,5-9H2,1-4H3;10H,4-9H2,1-3H3;9H,5-8H2,1-4H3;4*8H,5-7H2,1-4H3;8H,4-7H2,1-3H3;6,8H,3-5H2,1-2H3
InChIKeyMTWIMMWVRVNPJQ-UHFFFAOYSA-N
XLogP32.47
TPSA440.65 Ų
H-Bond Donors1
H-Bond Acceptors39
Rotatable Bonds91
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002824.29
LogP ≤ 532.47
H-Bond Donors ≤ 51
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'}

Analyze benzyl 2-methylbutanoate;butyl 2-methylbutanoate;2-(diethylamino)ethyl 2,2-dimethylbutanoate;bis(2-(diethylamino)ethyl 2-methylbutanoate);tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);3-(dimethylamino)propyl 2-methylbutanoate;tris(2-ethylhexyl 2-methylbutanoate);hexyl 2-methylbutanoate;2-hydroxyethyl 2-methylbutanoate with MolForge

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Related Compounds

butan-2-ylbenzene;butyl 2-methylbutanoate;tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);N-[3-(dimethylamino)propyl]-2-methylbutanamide;2-ethylhexyl 2-methylbutanoate;ethyl 2-methylbutanoate;hexyl 2-methylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methylbutanamide
CID 159185914
butan-2-ylbenzene;2-ethylhexyl 2-methylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;methyl 2,2-dimethylbutanoate
CID 158088713
2-decyltetradecyl 2,2-dimethyl-3-phenylpropanoate
CID 129279392
5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate
CID 146490223
3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-(2-ethoxyethoxy)ethyl 2-methylbutanoate;2-ethylhexyl 2-methylbutanoate
CID 163616355
2-ethylhexyl 2-methylbutanoate
CID 3023949
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
3-O-benzyl 1-O-(8-methylnonyl) benzene-1,3-dicarboxylate;3-O-benzyl 1-O-(7-methyloctyl) benzene-1,3-dicarboxylate;1-O-benzyl 3-O-(2-propylheptyl) benzene-1,3-dicarboxylate;1-O-butyl 3-O-(2-ethylhexyl) benzene-1,3-dicarboxylate;1-O-(8-methylnonyl) 3-O-(7-methyloctyl) benzene-1,3-dicarboxylate
CID 158134302
benzoic acid;2-ethylhexyl 2-hydroxyoctadecanoate
CID 69493926
1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate
CID 91714525
butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate
CID 161204608
nonyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 91699669

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylbutanoate;butyl 2-methylbutanoate;2-(diethylamino)ethyl 2,2-dimethylbutanoate;bis(2-(diethylamino)ethyl 2-methylbutanoate);tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);3-(dimethylamino)propyl 2-methylbutanoate;tris(2-ethylhexyl 2-methylbutanoate);hexyl 2-methylbutanoate;2-hydroxyethyl 2-methylbutanoate?
The IUPAC name of benzyl 2-methylbutanoate;butyl 2-methylbutanoate;2-(diethylamino)ethyl 2,2-dimethylbutanoate;bis(2-(diethylamino)ethyl 2-methylbutanoate);tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);3-(dimethylamino)propyl 2-methylbutanoate;tris(2-ethylhexyl 2-methylbutanoate);hexyl 2-methylbutanoate;2-hydroxyethyl 2-methylbutanoate (CID 159669946) is benzyl 2-methylbutanoate;butyl 2-methylbutanoate;2-(diethylamino)ethyl 2,2-dimethylbutanoate;bis(2-(diethylamino)ethyl 2-methylbutanoate);tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);3-(dimethylamino)propyl 2-methylbutanoate;tris(2-ethylhexyl 2-methylbutanoate);hexyl 2-methylbutanoate;2-hydroxyethyl 2-methylbutanoate.
What is the SMILES notation for benzyl 2-methylbutanoate;butyl 2-methylbutanoate;2-(diethylamino)ethyl 2,2-dimethylbutanoate;bis(2-(diethylamino)ethyl 2-methylbutanoate);tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);3-(dimethylamino)propyl 2-methylbutanoate;tris(2-ethylhexyl 2-methylbutanoate);hexyl 2-methylbutanoate;2-hydroxyethyl 2-methylbutanoate?
The canonical SMILES for benzyl 2-methylbutanoate;butyl 2-methylbutanoate;2-(diethylamino)ethyl 2,2-dimethylbutanoate;bis(2-(diethylamino)ethyl 2-methylbutanoate);tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);3-(dimethylamino)propyl 2-methylbutanoate;tris(2-ethylhexyl 2-methylbutanoate);hexyl 2-methylbutanoate;2-hydroxyethyl 2-methylbutanoate is CCC(C)C(=O)OCCCN(C)C.CCC(C)C(=O)OCCN(C)C.CCC(C)C(=O)OCCN(C)C.CCC(C)C(=O)OCCN(C)C.CCC(C)C(=O)OCCN(C)C.CCC(C)C(=O)OCCN(CC)CC.CCC(C)C(=O)OCCN(CC)CC.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCc1ccccc1.CCCCC(CC)COC(=O)C(C)CC.CCCCC(CC)COC(=O)C(C)CC.CCCCC(CC)COC(=O)C(C)CC.CCCCCCOC(=O)C(C)CC.CCCCOC(=O)C(C)CC.CCN(CC)CCOC(=O)C(C)(C)CC.
What is the InChIKey of benzyl 2-methylbutanoate;butyl 2-methylbutanoate;2-(diethylamino)ethyl 2,2-dimethylbutanoate;bis(2-(diethylamino)ethyl 2-methylbutanoate);tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);3-(dimethylamino)propyl 2-methylbutanoate;tris(2-ethylhexyl 2-methylbutanoate);hexyl 2-methylbutanoate;2-hydroxyethyl 2-methylbutanoate?
The InChIKey is MTWIMMWVRVNPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H26O2.C12H25NO2.C12H16O2.2C11H23NO2.C11H22O2.C10H21NO2.4C9H19NO2.C9H18O2.C7H14O3/c3*1-5-8-9-12(7-3)10-15-13(14)11(4)6-2;1-6-12(4,5)11(14)15-10-9-13(7-2)8-3;1-3-10(2)12(13)14-9-11-7-5-4-6-8-11;2*1-5-10(4)11(13)14-9-8-12(6-2)7-3;1-4-6-7-8-9-13-11(12)10(3)5-2;1-5-9(2)10(12)13-8-6-7-11(3)4;4*1-5-8(2)9(11)12-7-6-10(3)4;1-4-6-7-11-9(10)8(3)5-2;1-3-6(2)7(9)10-5-4-8/h3*11-12H,5-10H2,1-4H3;6-10H2,1-5H3;4-8,10H,3,9H2,1-2H3;2*10H,5-9H2,1-4H3;10H,4-9H2,1-3H3;9H,5-8H2,1-4H3;4*8H,5-7H2,1-4H3;8H,4-7H2,1-3H3;6,8H,3-5H2,1-2H3.
What are the key properties of benzyl 2-methylbutanoate;butyl 2-methylbutanoate;2-(diethylamino)ethyl 2,2-dimethylbutanoate;bis(2-(diethylamino)ethyl 2-methylbutanoate);tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);3-(dimethylamino)propyl 2-methylbutanoate;tris(2-ethylhexyl 2-methylbutanoate);hexyl 2-methylbutanoate;2-hydroxyethyl 2-methylbutanoate?
benzyl 2-methylbutanoate;butyl 2-methylbutanoate;2-(diethylamino)ethyl 2,2-dimethylbutanoate;bis(2-(diethylamino)ethyl 2-methylbutanoate);tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);3-(dimethylamino)propyl 2-methylbutanoate;tris(2-ethylhexyl 2-methylbutanoate);hexyl 2-methylbutanoate;2-hydroxyethyl 2-methylbutanoate has a molecular weight of 2824.29 g/mol, XLogP of 32.47, 91 rotatable bonds, 1 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylbutanoate;butyl 2-methylbutanoate;2-(diethylamino)ethyl 2,2-dimethylbutanoate;bis(2-(diethylamino)ethyl 2-methylbutanoate);tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);3-(dimethylamino)propyl 2-methylbutanoate;tris(2-ethylhexyl 2-methylbutanoate);hexyl 2-methylbutanoate;2-hydroxyethyl 2-methylbutanoate is sourced from PubChem (CID 159669946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).