icosane-1,18-diol

C20H42O2 — CID 87114916

IUPACicosane-1,18-diol
SMILESCCC(O)CCCCCCCCCCCCCCCCCO
InChIInChI=1S/C20H42O2/c1-2-20(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21/h20-22H,2-19H2,1H3
InChIKeyMAFPJDNEAFUHSP-UHFFFAOYSA-N
MW314.55 g/mol
LogP5.99
Rot. Bonds18

About icosane-1,18-diol

icosane-1,18-diol (PubChem CID 87114916) has the molecular formula C20H42O2 and a molecular weight of 314.55 g/mol. Its IUPAC name is icosane-1,18-diol.

Molecular Properties

Compound Nameicosane-1,18-diol
PubChem CID87114916
Molecular FormulaC20H42O2
Molecular Weight314.55 g/mol
Exact Mass314.32
IUPAC Nameicosane-1,18-diol
SMILESCCC(O)CCCCCCCCCCCCCCCCCO
InChIInChI=1S/C20H42O2/c1-2-20(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21/h20-22H,2-19H2,1H3
InChIKeyMAFPJDNEAFUHSP-UHFFFAOYSA-N
XLogP5.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.55
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze icosane-1,18-diol 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

decane-1,8-diol
CID 160857478
undecane-1,9-diol
CID 56629636
octane-1,6-diol
CID 159745348
(5R)-heptane-1,5-diol
CID 170849468
decane-1,2,8-triol
CID 88722169
heptacosane-1,10,27-triol
CID 56980866
hexacosane-1,8,19,26-tetrol
CID 167004997
hexadecane-1,8,16-triol
CID 11403100
(9R)-octadecane-1,9-diol
CID 10968142
docosane-1,11-diol
CID 54487610
heptadecane-1,7-diol
CID 130297854
tridecane-1,5-diol
CID 15587437

Frequently Asked Questions

What is the IUPAC name of icosane-1,18-diol?
The IUPAC name of icosane-1,18-diol (CID 87114916) is icosane-1,18-diol.
What is the SMILES notation for icosane-1,18-diol?
The canonical SMILES for icosane-1,18-diol is CCC(O)CCCCCCCCCCCCCCCCCO.
What is the InChIKey of icosane-1,18-diol?
The InChIKey is MAFPJDNEAFUHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O2/c1-2-20(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21/h20-22H,2-19H2,1H3.
What are the key properties of icosane-1,18-diol?
icosane-1,18-diol has a molecular weight of 314.55 g/mol, XLogP of 5.99, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icosane-1,18-diol is sourced from PubChem (CID 87114916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).