tridecanedioate

C13H22O4-2 — CID 6994474

IUPACtridecanedioate
SMILESO=C([O-])CCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)/p-2
InChIKeyDXNCZXXFRKPEPY-UHFFFAOYSA-L
MW242.31 g/mol
LogP0.78
Rot. Bonds12

About tridecanedioate

tridecanedioate (PubChem CID 6994474) has the molecular formula C13H22O4-2 and a molecular weight of 242.31 g/mol. Its IUPAC name is tridecanedioate.

Molecular Properties

Compound Nametridecanedioate
PubChem CID6994474
Molecular FormulaC13H22O4-2
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nametridecanedioate
SMILESO=C([O-])CCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)/p-2
InChIKeyDXNCZXXFRKPEPY-UHFFFAOYSA-L
XLogP0.78
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tridecanedioate with MolForge

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

Launch Full Analysis

Related Compounds

calcium decanedioate
CID 11637296
decanedioate dichloride
CID 21256251
dibismuth;tris(nonanedioate)
CID 173224370
calcium heptanedioate
CID 71587031
calcium undecanedioate
CID 140969229
disodium;undecanedioate
CID 15107599
dipotassium;octadecanedioate
CID 141466899
copper;zinc;bis(decanedioate)
CID 24880289
diazanium;decanedioate;tetrahydrate
CID 164522068
strontium hexanedioate
CID 134687758
magnesium hexanedioate
CID 24074
cadmium(2+);hexanedioate
CID 19376883

Frequently Asked Questions

What is the IUPAC name of tridecanedioate?
The IUPAC name of tridecanedioate (CID 6994474) is tridecanedioate.
What is the SMILES notation for tridecanedioate?
The canonical SMILES for tridecanedioate is O=C([O-])CCCCCCCCCCCC(=O)[O-].
What is the InChIKey of tridecanedioate?
The InChIKey is DXNCZXXFRKPEPY-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)/p-2.
What are the key properties of tridecanedioate?
tridecanedioate has a molecular weight of 242.31 g/mol, XLogP of 0.78, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tridecanedioate is sourced from PubChem (CID 6994474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).