docosane-1,11-diol

C22H46O2 — CID 54487610

IUPACdocosane-1,11-diol
SMILESCCCCCCCCCCCC(O)CCCCCCCCCCO
InChIInChI=1S/C22H46O2/c1-2-3-4-5-6-7-10-13-16-19-22(24)20-17-14-11-8-9-12-15-18-21-23/h22-24H,2-21H2,1H3
InChIKeyXTKRCDUBPHSAEO-UHFFFAOYSA-N
MW342.61 g/mol
LogP6.77
Rot. Bonds20

About docosane-1,11-diol

docosane-1,11-diol (PubChem CID 54487610) has the molecular formula C22H46O2 and a molecular weight of 342.61 g/mol. Its IUPAC name is docosane-1,11-diol.

Molecular Properties

Compound Namedocosane-1,11-diol
PubChem CID54487610
Molecular FormulaC22H46O2
Molecular Weight342.61 g/mol
Exact Mass342.35
IUPAC Namedocosane-1,11-diol
SMILESCCCCCCCCCCCC(O)CCCCCCCCCCO
InChIInChI=1S/C22H46O2/c1-2-3-4-5-6-7-10-13-16-19-22(24)20-17-14-11-8-9-12-15-18-21-23/h22-24H,2-21H2,1H3
InChIKeyXTKRCDUBPHSAEO-UHFFFAOYSA-N
XLogP6.77
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.61
LogP ≤ 56.77
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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Related Compounds

heptadecane-1,7-diol
CID 130297854
tridecane-1,5-diol
CID 15587437
icosane-1,9-diol
CID 22758044
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 docosane-1,11-diol?
The IUPAC name of docosane-1,11-diol (CID 54487610) is docosane-1,11-diol.
What is the SMILES notation for docosane-1,11-diol?
The canonical SMILES for docosane-1,11-diol is CCCCCCCCCCCC(O)CCCCCCCCCCO.
What is the InChIKey of docosane-1,11-diol?
The InChIKey is XTKRCDUBPHSAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O2/c1-2-3-4-5-6-7-10-13-16-19-22(24)20-17-14-11-8-9-12-15-18-21-23/h22-24H,2-21H2,1H3.
What are the key properties of docosane-1,11-diol?
docosane-1,11-diol has a molecular weight of 342.61 g/mol, XLogP of 6.77, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for docosane-1,11-diol is sourced from PubChem (CID 54487610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).