cyclononylcyclononane;bis(2-methylprop-2-enoic acid)

C26H46O4 — CID 68925875

IUPACcyclononylcyclononane;bis(2-methylprop-2-enoic acid)
SMILESC1CCCCC(C2CCCCCCCC2)CCC1.C=C(C)C(=O)O.C=C(C)C(=O)O
InChIInChI=1S/C18H34.2C4H6O2/c1-2-6-10-14-17(13-9-5-1)18-15-11-7-3-4-8-12-16-18;2*1-3(2)4(5)6/h17-18H,1-16H2;2*1H2,2H3,(H,5,6)
InChIKeyFQMTXPASITVNCZ-UHFFFAOYSA-N
MW422.65 g/mol
LogP7.78
Rot. Bonds3

About cyclononylcyclononane;bis(2-methylprop-2-enoic acid)

cyclononylcyclononane;bis(2-methylprop-2-enoic acid) (PubChem CID 68925875) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is cyclononylcyclononane;bis(2-methylprop-2-enoic acid).

Molecular Properties

Compound Namecyclononylcyclononane;bis(2-methylprop-2-enoic acid)
PubChem CID68925875
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Namecyclononylcyclononane;bis(2-methylprop-2-enoic acid)
SMILESC1CCCCC(C2CCCCCCCC2)CCC1.C=C(C)C(=O)O.C=C(C)C(=O)O
InChIInChI=1S/C18H34.2C4H6O2/c1-2-6-10-14-17(13-9-5-1)18-15-11-7-3-4-8-12-16-18;2*1-3(2)4(5)6/h17-18H,1-16H2;2*1H2,2H3,(H,5,6)
InChIKeyFQMTXPASITVNCZ-UHFFFAOYSA-N
XLogP7.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze cyclononylcyclononane;bis(2-methylprop-2-enoic 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 cyclononylcyclononane;bis(2-methylprop-2-enoic acid)?
The IUPAC name of cyclononylcyclononane;bis(2-methylprop-2-enoic acid) (CID 68925875) is cyclononylcyclononane;bis(2-methylprop-2-enoic acid).
What is the SMILES notation for cyclononylcyclononane;bis(2-methylprop-2-enoic acid)?
The canonical SMILES for cyclononylcyclononane;bis(2-methylprop-2-enoic acid) is C1CCCCC(C2CCCCCCCC2)CCC1.C=C(C)C(=O)O.C=C(C)C(=O)O.
What is the InChIKey of cyclononylcyclononane;bis(2-methylprop-2-enoic acid)?
The InChIKey is FQMTXPASITVNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34.2C4H6O2/c1-2-6-10-14-17(13-9-5-1)18-15-11-7-3-4-8-12-16-18;2*1-3(2)4(5)6/h17-18H,1-16H2;2*1H2,2H3,(H,5,6).
What are the key properties of cyclononylcyclononane;bis(2-methylprop-2-enoic acid)?
cyclononylcyclononane;bis(2-methylprop-2-enoic acid) has a molecular weight of 422.65 g/mol, XLogP of 7.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclononylcyclononane;bis(2-methylprop-2-enoic acid) is sourced from PubChem (CID 68925875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).