2,2-dimethylpropane;ethenol;methyl 5-methylidene-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]heptanoate

C33H66N4O5 — CID 172575698

About 2,2-dimethylpropane;ethenol;methyl 5-methylidene-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]heptanoate

2,2-dimethylpropane;ethenol;methyl 5-methylidene-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]heptanoate (PubChem CID 172575698) has the molecular formula C33H66N4O5 and a molecular weight of 598.91 g/mol. Its IUPAC name is 2,2-dimethylpropane;ethenol;methyl 5-methylidene-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]heptanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropane;ethenol;methyl 5-methylidene-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]heptanoate
• PubChem CID: 172575698
• Molecular Formula: C33H66N4O5
• Molecular Weight: 598.91 g/mol
• Exact Mass: 598.50
• IUPAC Name: 2,2-dimethylpropane;ethenol;methyl 5-methylidene-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]heptanoate
• SMILES: C=C(CC)C(CCC(=O)OC)N1CCNCCN(C(C)C)CCN(CC(=O)OC(C)(C)C)CC1.C=CO.CC(C)(C)C
• InChI: InChI=1S/C26H50N4O4.C5H12.C2H4O/c1-9-22(4)23(10-11-24(31)33-8)30-15-13-27-12-14-29(21(2)3)18-16-28(17-19-30)20-25(32)34-26(5,6)7;1-5(2,3)4;1-2-3/h21,23,27H,4,9-20H2,1-3,5-8H3;1-4H3;2-3H,1H2
• InChIKey: MBQAANSXWAMMEC-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 94.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.91
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;ethenol;methyl 5-methylidene-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]heptanoate?

The IUPAC name of 2,2-dimethylpropane;ethenol;methyl 5-methylidene-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]heptanoate (CID 172575698) is 2,2-dimethylpropane;ethenol;methyl 5-methylidene-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]heptanoate.

What is the SMILES notation for 2,2-dimethylpropane;ethenol;methyl 5-methylidene-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]heptanoate?

The canonical SMILES for 2,2-dimethylpropane;ethenol;methyl 5-methylidene-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]heptanoate is C=C(CC)C(CCC(=O)OC)N1CCNCCN(C(C)C)CCN(CC(=O)OC(C)(C)C)CC1.C=CO.CC(C)(C)C.

What is the InChIKey of 2,2-dimethylpropane;ethenol;methyl 5-methylidene-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]heptanoate?

The InChIKey is MBQAANSXWAMMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N4O4.C5H12.C2H4O/c1-9-22(4)23(10-11-24(31)33-8)30-15-13-27-12-14-29(21(2)3)18-16-28(17-19-30)20-25(32)34-26(5,6)7;1-5(2,3)4;1-2-3/h21,23,27H,4,9-20H2,1-3,5-8H3;1-4H3;2-3H,1H2.

What are the key properties of 2,2-dimethylpropane;ethenol;methyl 5-methylidene-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]heptanoate?

2,2-dimethylpropane;ethenol;methyl 5-methylidene-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]heptanoate has a molecular weight of 598.91 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropane;ethenol;methyl 5-methylidene-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]heptanoate is sourced from PubChem (CID 172575698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).