2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanedioic acid

C12H24N4O4 — CID 59046607

IUPAC2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanedioic acid
SMILESCN1CCNCCN(C(C(=O)O)C(=O)O)CCNCC1
InChIInChI=1S/C12H24N4O4/c1-15-6-2-13-4-8-16(9-5-14-3-7-15)10(11(17)18)12(19)20/h10,13-14H,2-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyRKFYGYGHMOXKFZ-UHFFFAOYSA-N
MW288.35 g/mol
LogP-2.05
Rot. Bonds3

About 2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanedioic acid

2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanedioic acid (PubChem CID 59046607) has the molecular formula C12H24N4O4 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanedioic acid.

Molecular Properties

Compound Name2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanedioic acid
PubChem CID59046607
Molecular FormulaC12H24N4O4
Molecular Weight288.35 g/mol
Exact Mass288.18
IUPAC Name2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanedioic acid
SMILESCN1CCNCCN(C(C(=O)O)C(=O)O)CCNCC1
InChIInChI=1S/C12H24N4O4/c1-15-6-2-13-4-8-16(9-5-14-3-7-15)10(11(17)18)12(19)20/h10,13-14H,2-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyRKFYGYGHMOXKFZ-UHFFFAOYSA-N
XLogP-2.05
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 5-2.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanedioic acid?
The IUPAC name of 2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanedioic acid (CID 59046607) is 2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanedioic acid.
What is the SMILES notation for 2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanedioic acid?
The canonical SMILES for 2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanedioic acid is CN1CCNCCN(C(C(=O)O)C(=O)O)CCNCC1.
What is the InChIKey of 2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanedioic acid?
The InChIKey is RKFYGYGHMOXKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O4/c1-15-6-2-13-4-8-16(9-5-14-3-7-15)10(11(17)18)12(19)20/h10,13-14H,2-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanedioic acid?
2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanedioic acid has a molecular weight of 288.35 g/mol, XLogP of -2.05, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanedioic acid is sourced from PubChem (CID 59046607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).