tridecane-1,4,13-triol

C13H28O3 — CID 90439734

IUPACtridecane-1,4,13-triol
SMILESOCCCCCCCCCC(O)CCCO
InChIInChI=1S/C13H28O3/c14-11-7-5-3-1-2-4-6-9-13(16)10-8-12-15/h13-16H,1-12H2
InChIKeyXOQKCQFDUUARTB-UHFFFAOYSA-N
MW232.36 g/mol
LogP2.23
Rot. Bonds12

About tridecane-1,4,13-triol

tridecane-1,4,13-triol (PubChem CID 90439734) has the molecular formula C13H28O3 and a molecular weight of 232.36 g/mol. Its IUPAC name is tridecane-1,4,13-triol.

Molecular Properties

Compound Nametridecane-1,4,13-triol
PubChem CID90439734
Molecular FormulaC13H28O3
Molecular Weight232.36 g/mol
Exact Mass232.20
IUPAC Nametridecane-1,4,13-triol
SMILESOCCCCCCCCCC(O)CCCO
InChIInChI=1S/C13H28O3/c14-11-7-5-3-1-2-4-6-9-13(16)10-8-12-15/h13-16H,1-12H2
InChIKeyXOQKCQFDUUARTB-UHFFFAOYSA-N
XLogP2.23
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.36
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tridecane-1,4,13-triol 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

heptacosane-1,10,27-triol
CID 56980866
hexacosane-1,8,19,26-tetrol
CID 167004997
hexadecane-1,8,16-triol
CID 11403100
hexadecane-1,3,16-triol
CID 90439794
octadecane-1,3,18-triol
CID 90439804
heptadecane-1,7-diol
CID 130297854
tridecane-1,5-diol
CID 15587437
docosane-1,11-diol
CID 54487610
tetracosane-1,19-diol
CID 175364022
heptadecane-1,11-diol
CID 130297922
17-methyloctadecane-1,11-diol
CID 91311361
icosane-1,11-diol
CID 56976881

Frequently Asked Questions

What is the IUPAC name of tridecane-1,4,13-triol?
The IUPAC name of tridecane-1,4,13-triol (CID 90439734) is tridecane-1,4,13-triol.
What is the SMILES notation for tridecane-1,4,13-triol?
The canonical SMILES for tridecane-1,4,13-triol is OCCCCCCCCCC(O)CCCO.
What is the InChIKey of tridecane-1,4,13-triol?
The InChIKey is XOQKCQFDUUARTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O3/c14-11-7-5-3-1-2-4-6-9-13(16)10-8-12-15/h13-16H,1-12H2.
What are the key properties of tridecane-1,4,13-triol?
tridecane-1,4,13-triol has a molecular weight of 232.36 g/mol, XLogP of 2.23, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tridecane-1,4,13-triol is sourced from PubChem (CID 90439734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).