2-[1-[4-(6-butoxy-6-oxohexoxy)-4-oxobutanoyl]oxy-3-(2,2-dimethylbutanoyloxy)propan-2-yl]oxycarbonylbenzoic acid;tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid

C121H203N3O41 — CID 161303692

IUPAC2-[1-[4-(6-butoxy-6-oxohexoxy)-4-oxobutanoyl]oxy-3-(2,2-dimethylbutanoyloxy)propan-2-yl]oxycarbonylbenzoic acid;tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCC(=O)c1ccccc1C(=O)O.CCCCOC(=O)CCCCCOC(=O)CCC(=O)OCC(COC(=O)C(C)(C)CC)OC(=O)c1ccccc1C(=O)O.CCCCOC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.CCCCOC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.CCCCOC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC
InChIInChI=1S/C31H44O12.3C19H35NO6.C15H18O5.3C6H12O2/c1-5-7-18-39-25(32)15-9-8-12-19-40-26(33)16-17-27(34)41-20-22(21-42-30(38)31(3,4)6-2)43-29(37)24-14-11-10-13-23(24)28(35)36;3*1-5-7-13-24-16(21)11-9-8-10-14-26-18(23)20-12-15-25-17(22)19(3,4)6-2;1-4-15(2,3)14(19)20-9-12(16)10-7-5-6-8-11(10)13(17)18;3*1-4-6(2,3)5(7)8/h10-11,13-14,22H,5-9,12,15-21H2,1-4H3,(H,35,36);3*5-15H2,1-4H3,(H,20,23);5-8H,4,9H2,1-3H3,(H,17,18);3*4H2,1-3H3,(H,7,8)
InChIKeyVHYNCONJJFEFRO-UHFFFAOYSA-N
MW2355.93 g/mol
LogP22.52
Rot. Bonds75

About 2-[1-[4-(6-butoxy-6-oxohexoxy)-4-oxobutanoyl]oxy-3-(2,2-dimethylbutanoyloxy)propan-2-yl]oxycarbonylbenzoic acid;tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid

2-[1-[4-(6-butoxy-6-oxohexoxy)-4-oxobutanoyl]oxy-3-(2,2-dimethylbutanoyloxy)propan-2-yl]oxycarbonylbenzoic acid;tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid (PubChem CID 161303692) has the molecular formula C121H203N3O41 and a molecular weight of 2355.93 g/mol. Its IUPAC name is 2-[1-[4-(6-butoxy-6-oxohexoxy)-4-oxobutanoyl]oxy-3-(2,2-dimethylbutanoyloxy)propan-2-yl]oxycarbonylbenzoic acid;tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid.

Molecular Properties

Compound Name2-[1-[4-(6-butoxy-6-oxohexoxy)-4-oxobutanoyl]oxy-3-(2,2-dimethylbutanoyloxy)propan-2-yl]oxycarbonylbenzoic acid;tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid
PubChem CID161303692
Molecular FormulaC121H203N3O41
Molecular Weight2355.93 g/mol
Exact Mass2354.39
IUPAC Name2-[1-[4-(6-butoxy-6-oxohexoxy)-4-oxobutanoyl]oxy-3-(2,2-dimethylbutanoyloxy)propan-2-yl]oxycarbonylbenzoic acid;tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCC(=O)c1ccccc1C(=O)O.CCCCOC(=O)CCCCCOC(=O)CCC(=O)OCC(COC(=O)C(C)(C)CC)OC(=O)c1ccccc1C(=O)O.CCCCOC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.CCCCOC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.CCCCOC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC
InChIInChI=1S/C31H44O12.3C19H35NO6.C15H18O5.3C6H12O2/c1-5-7-18-39-25(32)15-9-8-12-19-40-26(33)16-17-27(34)41-20-22(21-42-30(38)31(3,4)6-2)43-29(37)24-14-11-10-13-23(24)28(35)36;3*1-5-7-13-24-16(21)11-9-8-10-14-26-18(23)20-12-15-25-17(22)19(3,4)6-2;1-4-15(2,3)14(19)20-9-12(16)10-7-5-6-8-11(10)13(17)18;3*1-4-6(2,3)5(7)8/h10-11,13-14,22H,5-9,12,15-21H2,1-4H3,(H,35,36);3*5-15H2,1-4H3,(H,20,23);5-8H,4,9H2,1-3H3,(H,17,18);3*4H2,1-3H3,(H,7,8)
InChIKeyVHYNCONJJFEFRO-UHFFFAOYSA-N
XLogP22.52
TPSA634.16 Ų
H-Bond Donors8
H-Bond Acceptors36
Rotatable Bonds75
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002355.93
LogP ≤ 522.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 2-[1-[4-(6-butoxy-6-oxohexoxy)-4-oxobutanoyl]oxy-3-(2,2-dimethylbutanoyloxy)propan-2-yl]oxycarbonylbenzoic acid;tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid with MolForge

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Related Compounds

2-[1,3-Bis[2-[2-(2-benzoyloxyethoxycarbonylamino)ethoxy]ethylcarbamoyloxy]propan-2-yloxy]acetic acid
CID 59146418
1-O-methyl 2-O-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]propyl] benzene-1,2-dicarboxylate
CID 59248528
2-[[3-[(2-Methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propoxy]methyl]benzoic acid
CID 67382320
Benzyl 2-[2-(4-hydroxyundecanoyloxy)ethylcarbamoyloxymethyl]benzoate
CID 67587907
2-[2-(Phenylmethoxycarbonylamino)ethoxymethyl]benzoic acid
CID 67591385
Benzyl 2-[2-(4-oxoundecanoyloxy)ethylcarbamoyloxymethyl]benzoate
CID 70025707
4-[1,3-Bis[2-[2-(2-benzoyloxyethoxycarbonylamino)ethoxy]ethylcarbamoyloxy]propan-2-yloxy]butanoic acid
CID 71004716
2-[2-(2,2-Dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]terephthalic acid;5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-5-oxopentanoic acid
CID 91127874
Acetic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate
CID 123328343
Acetic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate
CID 123342017
2-[2-(2,2-Dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 123950168
3-[3-[2-[2-(2-Methylprop-2-enoyloxy)ethoxy]ethylcarbamoyloxy]propoxy]propyl 2-benzoylbenzoate
CID 155076117

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(6-butoxy-6-oxohexoxy)-4-oxobutanoyl]oxy-3-(2,2-dimethylbutanoyloxy)propan-2-yl]oxycarbonylbenzoic acid;tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid?
The IUPAC name of 2-[1-[4-(6-butoxy-6-oxohexoxy)-4-oxobutanoyl]oxy-3-(2,2-dimethylbutanoyloxy)propan-2-yl]oxycarbonylbenzoic acid;tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid (CID 161303692) is 2-[1-[4-(6-butoxy-6-oxohexoxy)-4-oxobutanoyl]oxy-3-(2,2-dimethylbutanoyloxy)propan-2-yl]oxycarbonylbenzoic acid;tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid.
What is the SMILES notation for 2-[1-[4-(6-butoxy-6-oxohexoxy)-4-oxobutanoyl]oxy-3-(2,2-dimethylbutanoyloxy)propan-2-yl]oxycarbonylbenzoic acid;tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid?
The canonical SMILES for 2-[1-[4-(6-butoxy-6-oxohexoxy)-4-oxobutanoyl]oxy-3-(2,2-dimethylbutanoyloxy)propan-2-yl]oxycarbonylbenzoic acid;tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCC(=O)c1ccccc1C(=O)O.CCCCOC(=O)CCCCCOC(=O)CCC(=O)OCC(COC(=O)C(C)(C)CC)OC(=O)c1ccccc1C(=O)O.CCCCOC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.CCCCOC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.CCCCOC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.
What is the InChIKey of 2-[1-[4-(6-butoxy-6-oxohexoxy)-4-oxobutanoyl]oxy-3-(2,2-dimethylbutanoyloxy)propan-2-yl]oxycarbonylbenzoic acid;tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid?
The InChIKey is VHYNCONJJFEFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O12.3C19H35NO6.C15H18O5.3C6H12O2/c1-5-7-18-39-25(32)15-9-8-12-19-40-26(33)16-17-27(34)41-20-22(21-42-30(38)31(3,4)6-2)43-29(37)24-14-11-10-13-23(24)28(35)36;3*1-5-7-13-24-16(21)11-9-8-10-14-26-18(23)20-12-15-25-17(22)19(3,4)6-2;1-4-15(2,3)14(19)20-9-12(16)10-7-5-6-8-11(10)13(17)18;3*1-4-6(2,3)5(7)8/h10-11,13-14,22H,5-9,12,15-21H2,1-4H3,(H,35,36);3*5-15H2,1-4H3,(H,20,23);5-8H,4,9H2,1-3H3,(H,17,18);3*4H2,1-3H3,(H,7,8).
What are the key properties of 2-[1-[4-(6-butoxy-6-oxohexoxy)-4-oxobutanoyl]oxy-3-(2,2-dimethylbutanoyloxy)propan-2-yl]oxycarbonylbenzoic acid;tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid?
2-[1-[4-(6-butoxy-6-oxohexoxy)-4-oxobutanoyl]oxy-3-(2,2-dimethylbutanoyloxy)propan-2-yl]oxycarbonylbenzoic acid;tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid has a molecular weight of 2355.93 g/mol, XLogP of 22.52, 75 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(6-butoxy-6-oxohexoxy)-4-oxobutanoyl]oxy-3-(2,2-dimethylbutanoyloxy)propan-2-yl]oxycarbonylbenzoic acid;tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid is sourced from PubChem (CID 161303692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).