12-aminododecanoic acid;1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate;dichloromethane;1-hydroxypyrrolidine-2,5-dione;14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecanoic acid;tritium monohydride

C57H105Cl2N3O15 — CID 162160619

IUPAC12-aminododecanoic acid;1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate;dichloromethane;1-hydroxypyrrolidine-2,5-dione;14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecanoic acid;tritium monohydride
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCC(=O)O.CC(C)(C)OC(=O)CCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O.ClCCl.NCCCCCCCCCCCC(=O)O.O=C1CCC(=O)N1O.[H][3H]
InChIInChI=1S/C22H37NO6.C18H34O4.C12H25NO2.C4H5NO3.CH2Cl2.H2/c1-22(2,3)28-20(26)14-12-10-8-6-4-5-7-9-11-13-15-21(27)29-23-18(24)16-17-19(23)25;1-18(2,3)22-17(21)15-13-11-9-7-5-4-6-8-10-12-14-16(19)20;13-11-9-7-5-3-1-2-4-6-8-10-12(14)15;6-3-1-2-4(7)5(3)8;2-1-3;/h4-17H2,1-3H3;4-15H2,1-3H3,(H,19,20);1-11,13H2,(H,14,15);8H,1-2H2;1H2;1H/i;;;;;1+2
InChIKeyZMKRHBPXKMAQFD-FIXKXVDVSA-N
MW1145.39 g/mol
LogP13.83
Rot. Bonds38

About 12-aminododecanoic acid;1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate;dichloromethane;1-hydroxypyrrolidine-2,5-dione;14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecanoic acid;tritium monohydride

12-aminododecanoic acid;1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate;dichloromethane;1-hydroxypyrrolidine-2,5-dione;14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecanoic acid;tritium monohydride (PubChem CID 162160619) has the molecular formula C57H105Cl2N3O15 and a molecular weight of 1145.39 g/mol. Its IUPAC name is 12-aminododecanoic acid;1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate;dichloromethane;1-hydroxypyrrolidine-2,5-dione;14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecanoic acid;tritium monohydride.

Molecular Properties

Compound Name12-aminododecanoic acid;1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate;dichloromethane;1-hydroxypyrrolidine-2,5-dione;14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecanoic acid;tritium monohydride
PubChem CID162160619
Molecular FormulaC57H105Cl2N3O15
Molecular Weight1145.39 g/mol
Exact Mass1143.70
IUPAC Name12-aminododecanoic acid;1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate;dichloromethane;1-hydroxypyrrolidine-2,5-dione;14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecanoic acid;tritium monohydride
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCC(=O)O.CC(C)(C)OC(=O)CCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O.ClCCl.NCCCCCCCCCCCC(=O)O.O=C1CCC(=O)N1O.[H][3H]
InChIInChI=1S/C22H37NO6.C18H34O4.C12H25NO2.C4H5NO3.CH2Cl2.H2/c1-22(2,3)28-20(26)14-12-10-8-6-4-5-7-9-11-13-15-21(27)29-23-18(24)16-17-19(23)25;1-18(2,3)22-17(21)15-13-11-9-7-5-4-6-8-10-12-14-16(19)20;13-11-9-7-5-3-1-2-4-6-8-10-12(14)15;6-3-1-2-4(7)5(3)8;2-1-3;/h4-17H2,1-3H3;4-15H2,1-3H3,(H,19,20);1-11,13H2,(H,14,15);8H,1-2H2;1H2;1H/i;;;;;1+2
InChIKeyZMKRHBPXKMAQFD-FIXKXVDVSA-N
XLogP13.83
TPSA274.51 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.39
LogP ≤ 513.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 12-aminododecanoic acid;1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate;dichloromethane;1-hydroxypyrrolidine-2,5-dione;14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecanoic acid;tritium monohydride with MolForge

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Related Compounds

1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate
CID 133081009
1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate
CID 87253097
6-aminohexanoic acid;1-hydroxypyrrolidine-2,5-dione
CID 66780304
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576
(2,5-dioxopyrrolidin-1-yl) 5-aminopentanoate
CID 129055925
6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;furan-2,5-dione;1-hydroxypyrrolidine-2,5-dione
CID 165073519
tert-butyl 4-[10-(2,5-dioxopyrrolidin-1-yl)oxy-10-oxodecoxy]benzoate;10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoic acid
CID 87125734
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;(4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate;3-O,17-O-ditert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) (3R)-5-oxoheptadecane-1,3,17-tricarboxylate;(4R)-19-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-6,19-dioxononadecanoic acid;14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecanoic acid;tetradecanedioic acid
CID 160596635
(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-4-oxobutanoic acid
CID 90475602
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) 9-amino-9-oxononanoate
CID 142436920
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057

Frequently Asked Questions

What is the IUPAC name of 12-aminododecanoic acid;1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate;dichloromethane;1-hydroxypyrrolidine-2,5-dione;14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecanoic acid;tritium monohydride?
The IUPAC name of 12-aminododecanoic acid;1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate;dichloromethane;1-hydroxypyrrolidine-2,5-dione;14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecanoic acid;tritium monohydride (CID 162160619) is 12-aminododecanoic acid;1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate;dichloromethane;1-hydroxypyrrolidine-2,5-dione;14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecanoic acid;tritium monohydride.
What is the SMILES notation for 12-aminododecanoic acid;1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate;dichloromethane;1-hydroxypyrrolidine-2,5-dione;14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecanoic acid;tritium monohydride?
The canonical SMILES for 12-aminododecanoic acid;1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate;dichloromethane;1-hydroxypyrrolidine-2,5-dione;14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecanoic acid;tritium monohydride is CC(C)(C)OC(=O)CCCCCCCCCCCCC(=O)O.CC(C)(C)OC(=O)CCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O.ClCCl.NCCCCCCCCCCCC(=O)O.O=C1CCC(=O)N1O.[H][3H].
What is the InChIKey of 12-aminododecanoic acid;1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate;dichloromethane;1-hydroxypyrrolidine-2,5-dione;14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecanoic acid;tritium monohydride?
The InChIKey is ZMKRHBPXKMAQFD-FIXKXVDVSA-N. The full InChI is InChI=1S/C22H37NO6.C18H34O4.C12H25NO2.C4H5NO3.CH2Cl2.H2/c1-22(2,3)28-20(26)14-12-10-8-6-4-5-7-9-11-13-15-21(27)29-23-18(24)16-17-19(23)25;1-18(2,3)22-17(21)15-13-11-9-7-5-4-6-8-10-12-14-16(19)20;13-11-9-7-5-3-1-2-4-6-8-10-12(14)15;6-3-1-2-4(7)5(3)8;2-1-3;/h4-17H2,1-3H3;4-15H2,1-3H3,(H,19,20);1-11,13H2,(H,14,15);8H,1-2H2;1H2;1H/i;;;;;1+2.
What are the key properties of 12-aminododecanoic acid;1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate;dichloromethane;1-hydroxypyrrolidine-2,5-dione;14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecanoic acid;tritium monohydride?
12-aminododecanoic acid;1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate;dichloromethane;1-hydroxypyrrolidine-2,5-dione;14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecanoic acid;tritium monohydride has a molecular weight of 1145.39 g/mol, XLogP of 13.83, 38 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 12-aminododecanoic acid;1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate;dichloromethane;1-hydroxypyrrolidine-2,5-dione;14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecanoic acid;tritium monohydride is sourced from PubChem (CID 162160619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).