cyclooctane-1,1-dicarboxylic acid

C10H16O4 — CID 18521139

IUPACcyclooctane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCCCCCC1
InChIInChI=1S/C10H16O4/c11-8(12)10(9(13)14)6-4-2-1-3-5-7-10/h1-7H2,(H,11,12)(H,13,14)
InChIKeyRELFMIMPBVFVKQ-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.89
Rot. Bonds2

About cyclooctane-1,1-dicarboxylic acid

cyclooctane-1,1-dicarboxylic acid (PubChem CID 18521139) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is cyclooctane-1,1-dicarboxylic acid.

Molecular Properties

Compound Namecyclooctane-1,1-dicarboxylic acid
PubChem CID18521139
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namecyclooctane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCCCCCC1
InChIInChI=1S/C10H16O4/c11-8(12)10(9(13)14)6-4-2-1-3-5-7-10/h1-7H2,(H,11,12)(H,13,14)
InChIKeyRELFMIMPBVFVKQ-UHFFFAOYSA-N
XLogP1.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze cyclooctane-1,1-dicarboxylic 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 cyclooctane-1,1-dicarboxylic acid?
The IUPAC name of cyclooctane-1,1-dicarboxylic acid (CID 18521139) is cyclooctane-1,1-dicarboxylic acid.
What is the SMILES notation for cyclooctane-1,1-dicarboxylic acid?
The canonical SMILES for cyclooctane-1,1-dicarboxylic acid is O=C(O)C1(C(=O)O)CCCCCCC1.
What is the InChIKey of cyclooctane-1,1-dicarboxylic acid?
The InChIKey is RELFMIMPBVFVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c11-8(12)10(9(13)14)6-4-2-1-3-5-7-10/h1-7H2,(H,11,12)(H,13,14).
What are the key properties of cyclooctane-1,1-dicarboxylic acid?
cyclooctane-1,1-dicarboxylic acid has a molecular weight of 200.23 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctane-1,1-dicarboxylic acid is sourced from PubChem (CID 18521139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).