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

C65H97BN2O8 — CID 91009284

IUPAC8-(2,2-dimethylbutanoyloxy)octyl 2,2-dimethylbutanoate;3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;tetraphenylboranuide
SMILESCCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCCCCCCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OCCCn1cc[n+](C)c1C.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C20H38O4.C14H25N2O2.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;1-7-19(3,4)17(21)23-15-13-11-9-10-12-14-16-24-18(22)20(5,6)8-2;1-6-14(3,4)13(17)18-11-7-8-16-10-9-15(5)12(16)2;1-5-7(2,3)6(8)9-4/h1-20H;7-16H2,1-6H3;9-10H,6-8,11H2,1-5H3;5H2,1-4H3/q-1;;+1;
InChIKeyJTWLTLFHWBJIKM-UHFFFAOYSA-N
MW1045.31 g/mol
LogP11.94
Rot. Bonds25

About 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

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 (PubChem CID 91009284) has the molecular formula C65H97BN2O8 and a molecular weight of 1045.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(2,2-dimethylbutanoyloxy)octyl 2,2-dimethylbutanoate;3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;tetraphenylboranuide
PubChem CID91009284
Molecular FormulaC65H97BN2O8
Molecular Weight1045.31 g/mol
Exact Mass1044.73
IUPAC Name8-(2,2-dimethylbutanoyloxy)octyl 2,2-dimethylbutanoate;3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;tetraphenylboranuide
SMILESCCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCCCCCCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OCCCn1cc[n+](C)c1C.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C20H38O4.C14H25N2O2.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;1-7-19(3,4)17(21)23-15-13-11-9-10-12-14-16-24-18(22)20(5,6)8-2;1-6-14(3,4)13(17)18-11-7-8-16-10-9-15(5)12(16)2;1-5-7(2,3)6(8)9-4/h1-20H;7-16H2,1-6H3;9-10H,6-8,11H2,1-5H3;5H2,1-4H3/q-1;;+1;
InChIKeyJTWLTLFHWBJIKM-UHFFFAOYSA-N
XLogP11.94
TPSA114.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.31
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
CID 87437446
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
4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate
CID 57463267
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 159358971
6-anthracen-9-ylhexyl 2,2-dimethylbutanoate
CID 123366301
6-(2,2-dimethylbutanoyloxy)hexyl naphthalene-2-carboxylate
CID 130432808
tridecyl 2,2-dimethylbutanoate
CID 59651442
3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate
CID 57434272
3-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propyl 2,2-dimethylbutanoate
CID 58556739
bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
CID 141338372

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCCCCCCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OCCCn1cc[n+](C)c1C.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is JTWLTLFHWBJIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C20H38O4.C14H25N2O2.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;1-7-19(3,4)17(21)23-15-13-11-9-10-12-14-16-24-18(22)20(5,6)8-2;1-6-14(3,4)13(17)18-11-7-8-16-10-9-15(5)12(16)2;1-5-7(2,3)6(8)9-4/h1-20H;7-16H2,1-6H3;9-10H,6-8,11H2,1-5H3;5H2,1-4H3/q-1;;+1;.
What are the key properties of 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?
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 has a molecular weight of 1045.31 g/mol, XLogP of 11.94, 25 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91009284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).