2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;3-(1-methylpyrrolidin-1-ium-1-yl)propyl 2,2-dimethylbutanoate;tetraphenylboranuide

C68H106BNO11 — CID 159684861

IUPAC2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;3-(1-methylpyrrolidin-1-ium-1-yl)propyl 2,2-dimethylbutanoate;tetraphenylboranuide
SMILESCCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCC[N+]1(C)CCCC1.CCC(C)(C)C(=O)OCCOC.CCC(C)(C)C(=O)OCCOC(=O)C(C)(C)CC.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C14H28NO2.C14H26O4.C9H18O3.C7H14O2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-5-14(2,3)13(16)17-12-8-11-15(4)9-6-7-10-15;1-7-13(3,4)11(15)17-9-10-18-12(16)14(5,6)8-2;1-5-9(2,3)8(10)12-7-6-11-4;1-5-7(2,3)6(8)9-4/h1-20H;5-12H2,1-4H3;7-10H2,1-6H3;5-7H2,1-4H3;5H2,1-4H3/q-1;+1;;;
InChIKeyMVQUNEFSHVBQBH-UHFFFAOYSA-N
MW1124.40 g/mol
LogP11.81
Rot. Bonds24

About 2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;3-(1-methylpyrrolidin-1-ium-1-yl)propyl 2,2-dimethylbutanoate;tetraphenylboranuide

2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;3-(1-methylpyrrolidin-1-ium-1-yl)propyl 2,2-dimethylbutanoate;tetraphenylboranuide (PubChem CID 159684861) has the molecular formula C68H106BNO11 and a molecular weight of 1124.40 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;3-(1-methylpyrrolidin-1-ium-1-yl)propyl 2,2-dimethylbutanoate;tetraphenylboranuide.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;3-(1-methylpyrrolidin-1-ium-1-yl)propyl 2,2-dimethylbutanoate;tetraphenylboranuide
PubChem CID159684861
Molecular FormulaC68H106BNO11
Molecular Weight1124.40 g/mol
Exact Mass1123.79
IUPAC Name2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;3-(1-methylpyrrolidin-1-ium-1-yl)propyl 2,2-dimethylbutanoate;tetraphenylboranuide
SMILESCCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCC[N+]1(C)CCCC1.CCC(C)(C)C(=O)OCCOC.CCC(C)(C)C(=O)OCCOC(=O)C(C)(C)CC.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C14H28NO2.C14H26O4.C9H18O3.C7H14O2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-5-14(2,3)13(16)17-12-8-11-15(4)9-6-7-10-15;1-7-13(3,4)11(15)17-9-10-18-12(16)14(5,6)8-2;1-5-9(2,3)8(10)12-7-6-11-4;1-5-7(2,3)6(8)9-4/h1-20H;5-12H2,1-4H3;7-10H2,1-6H3;5-7H2,1-4H3;5H2,1-4H3/q-1;+1;;;
InChIKeyMVQUNEFSHVBQBH-UHFFFAOYSA-N
XLogP11.81
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.40
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;3-(1-methylpyrrolidin-1-ium-1-yl)propyl 2,2-dimethylbutanoate;tetraphenylboranuide with MolForge

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Related Compounds

8-(2,2-dimethylbutanoyloxy)octyl 2,2-dimethylbutanoate;3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;tetraphenylboranuide
CID 91009284
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 159358971
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate
CID 164525001
2-[(2-phenylacetyl)amino]ethyl 2,2-dimethylbutanoate
CID 159462856
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
butan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 157382303
2-(2,2-dimethylbutanoyloxy)ethyl 2-hydroxybenzoate
CID 58887334
2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 74046505
butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate
CID 161204608
methane;methyl 2,2-dimethylbutanoate
CID 161256043
4-[(3-benzyl-2,4-dioxo-5-phenyl-1H-pyrimidin-6-yl)oxycarbonyloxy]butyl 2,2-dimethylbutanoate
CID 121449799

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;3-(1-methylpyrrolidin-1-ium-1-yl)propyl 2,2-dimethylbutanoate;tetraphenylboranuide?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;3-(1-methylpyrrolidin-1-ium-1-yl)propyl 2,2-dimethylbutanoate;tetraphenylboranuide (CID 159684861) is 2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;3-(1-methylpyrrolidin-1-ium-1-yl)propyl 2,2-dimethylbutanoate;tetraphenylboranuide.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;3-(1-methylpyrrolidin-1-ium-1-yl)propyl 2,2-dimethylbutanoate;tetraphenylboranuide?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;3-(1-methylpyrrolidin-1-ium-1-yl)propyl 2,2-dimethylbutanoate;tetraphenylboranuide is CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCC[N+]1(C)CCCC1.CCC(C)(C)C(=O)OCCOC.CCC(C)(C)C(=O)OCCOC(=O)C(C)(C)CC.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;3-(1-methylpyrrolidin-1-ium-1-yl)propyl 2,2-dimethylbutanoate;tetraphenylboranuide?
The InChIKey is MVQUNEFSHVBQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C14H28NO2.C14H26O4.C9H18O3.C7H14O2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-5-14(2,3)13(16)17-12-8-11-15(4)9-6-7-10-15;1-7-13(3,4)11(15)17-9-10-18-12(16)14(5,6)8-2;1-5-9(2,3)8(10)12-7-6-11-4;1-5-7(2,3)6(8)9-4/h1-20H;5-12H2,1-4H3;7-10H2,1-6H3;5-7H2,1-4H3;5H2,1-4H3/q-1;+1;;;.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;3-(1-methylpyrrolidin-1-ium-1-yl)propyl 2,2-dimethylbutanoate;tetraphenylboranuide?
2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;3-(1-methylpyrrolidin-1-ium-1-yl)propyl 2,2-dimethylbutanoate;tetraphenylboranuide has a molecular weight of 1124.40 g/mol, XLogP of 11.81, 24 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;3-(1-methylpyrrolidin-1-ium-1-yl)propyl 2,2-dimethylbutanoate;tetraphenylboranuide is sourced from PubChem (CID 159684861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).