tridecane-3,4-diol

C13H28O2 — CID 21363193

IUPACtridecane-3,4-diol
SMILESCCCCCCCCCC(O)C(O)CC
InChIInChI=1S/C13H28O2/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h12-15H,3-11H2,1-2H3
InChIKeyWLOFFYNHESQKJH-UHFFFAOYSA-N
MW216.36 g/mol
LogP3.26
Rot. Bonds10

About tridecane-3,4-diol

tridecane-3,4-diol (PubChem CID 21363193) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is tridecane-3,4-diol.

Molecular Properties

Compound Nametridecane-3,4-diol
PubChem CID21363193
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Nametridecane-3,4-diol
SMILESCCCCCCCCCC(O)C(O)CC
InChIInChI=1S/C13H28O2/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h12-15H,3-11H2,1-2H3
InChIKeyWLOFFYNHESQKJH-UHFFFAOYSA-N
XLogP3.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.36
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tridecane-3,4-diol?
The IUPAC name of tridecane-3,4-diol (CID 21363193) is tridecane-3,4-diol.
What is the SMILES notation for tridecane-3,4-diol?
The canonical SMILES for tridecane-3,4-diol is CCCCCCCCCC(O)C(O)CC.
What is the InChIKey of tridecane-3,4-diol?
The InChIKey is WLOFFYNHESQKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h12-15H,3-11H2,1-2H3.
What are the key properties of tridecane-3,4-diol?
tridecane-3,4-diol has a molecular weight of 216.36 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecane-3,4-diol is sourced from PubChem (CID 21363193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).