6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid

C36H66N4O10 — CID 102596552

About 6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid

6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid (PubChem CID 102596552) has the molecular formula C36H66N4O10 and a molecular weight of 714.94 g/mol. Its IUPAC name is 6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
• PubChem CID: 102596552
• Molecular Formula: C36H66N4O10
• Molecular Weight: 714.94 g/mol
• Exact Mass: 714.48
• IUPAC Name: 6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
• SMILES: CC(C)(C)OC(=O)CC(CCC(=O)O)N1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C36H66N4O10/c1-33(2,3)47-29(43)23-27(13-14-28(41)42)40-21-19-38(25-31(45)49-35(7,8)9)17-15-37(24-30(44)48-34(4,5)6)16-18-39(20-22-40)26-32(46)50-36(10,11)12/h27H,13-26H2,1-12H3,(H,41,42)
• InChIKey: QTUFMDYRSULGJN-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 155.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.94
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid?

The IUPAC name of 6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid (CID 102596552) is 6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid.

What is the SMILES notation for 6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid?

The canonical SMILES for 6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid is CC(C)(C)OC(=O)CC(CCC(=O)O)N1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of 6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid?

The InChIKey is QTUFMDYRSULGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66N4O10/c1-33(2,3)47-29(43)23-27(13-14-28(41)42)40-21-19-38(25-31(45)49-35(7,8)9)17-15-37(24-30(44)48-34(4,5)6)16-18-39(20-22-40)26-32(46)50-36(10,11)12/h27H,13-26H2,1-12H3,(H,41,42).

What are the key properties of 6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid?

6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid has a molecular weight of 714.94 g/mol, XLogP of 3.20, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid is sourced from PubChem (CID 102596552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).