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

C24H48N4O6 — CID 176896502

IUPAC2-[2-[1,1,2-tris[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)C(OC(C)(C)C)(OC(C)(C)C)C1CNCCNCCNCCN1CC(=O)O
InChIInChI=1S/C24H48N4O6/c1-21(2,3)32-20(31)24(33-22(4,5)6,34-23(7,8)9)18-16-27-13-12-25-10-11-26-14-15-28(18)17-19(29)30/h18,25-27H,10-17H2,1-9H3,(H,29,30)
InChIKeyMXHYWRATFVBIAP-UHFFFAOYSA-N
MW488.67 g/mol
LogP1.19
Rot. Bonds6

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

2-[2-[1,1,2-tris[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 176896502) has the molecular formula C24H48N4O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is 2-[2-[1,1,2-tris[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[1,1,2-tris[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID176896502
Molecular FormulaC24H48N4O6
Molecular Weight488.67 g/mol
Exact Mass488.36
IUPAC Name2-[2-[1,1,2-tris[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)C(OC(C)(C)C)(OC(C)(C)C)C1CNCCNCCNCCN1CC(=O)O
InChIInChI=1S/C24H48N4O6/c1-21(2,3)32-20(31)24(33-22(4,5)6,34-23(7,8)9)18-16-27-13-12-25-10-11-26-14-15-28(18)17-19(29)30/h18,25-27H,10-17H2,1-9H3,(H,29,30)
InChIKeyMXHYWRATFVBIAP-UHFFFAOYSA-N
XLogP1.19
TPSA121.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1,1,2-tris[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[2-[1,1,2-tris[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 176896502) is 2-[2-[1,1,2-tris[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[1,1,2-tris[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[2-[1,1,2-tris[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)(C)OC(=O)C(OC(C)(C)C)(OC(C)(C)C)C1CNCCNCCNCCN1CC(=O)O.
What is the InChIKey of 2-[2-[1,1,2-tris[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is MXHYWRATFVBIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N4O6/c1-21(2,3)32-20(31)24(33-22(4,5)6,34-23(7,8)9)18-16-27-13-12-25-10-11-26-14-15-28(18)17-19(29)30/h18,25-27H,10-17H2,1-9H3,(H,29,30).
What are the key properties of 2-[2-[1,1,2-tris[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[2-[1,1,2-tris[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 488.67 g/mol, XLogP of 1.19, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1,1,2-tris[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 176896502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).