icosane-1,9-diol

C20H42O2 — CID 22758044

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

About icosane-1,9-diol

icosane-1,9-diol (PubChem CID 22758044) has the molecular formula C20H42O2 and a molecular weight of 314.55 g/mol. Its IUPAC name is icosane-1,9-diol.

Molecular Properties

Compound Nameicosane-1,9-diol
PubChem CID22758044
Molecular FormulaC20H42O2
Molecular Weight314.55 g/mol
Exact Mass314.32
IUPAC Nameicosane-1,9-diol
SMILESCCCCCCCCCCCC(O)CCCCCCCCO
InChIInChI=1S/C20H42O2/c1-2-3-4-5-6-7-8-11-14-17-20(22)18-15-12-9-10-13-16-19-21/h20-22H,2-19H2,1H3
InChIKeyNQMZOLMXRFBGAT-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-1,9-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

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
icosane-1,11-diol
CID 56976881
(9R)-octadecane-1,9-diol
CID 10968142
(4S)-undecane-1,4-diol
CID 98092447
decane-1,10-diol;nonane-1,2-diol
CID 174889231
tetradecane-1,11-diol
CID 11390599
ethanol;nonacosan-10-ol
CID 87536381
tetratetracontan-22-ol
CID 91434437

Frequently Asked Questions

What is the IUPAC name of icosane-1,9-diol?
The IUPAC name of icosane-1,9-diol (CID 22758044) is icosane-1,9-diol.
What is the SMILES notation for icosane-1,9-diol?
The canonical SMILES for icosane-1,9-diol is CCCCCCCCCCCC(O)CCCCCCCCO.
What is the InChIKey of icosane-1,9-diol?
The InChIKey is NQMZOLMXRFBGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O2/c1-2-3-4-5-6-7-8-11-14-17-20(22)18-15-12-9-10-13-16-19-21/h20-22H,2-19H2,1H3.
What are the key properties of icosane-1,9-diol?
icosane-1,9-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-1,9-diol is sourced from PubChem (CID 22758044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).