cyclononane-1,1-diol

C9H18O2 — CID 23151649

IUPACcyclononane-1,1-diol
SMILESOC1(O)CCCCCCCC1
InChIInChI=1S/C9H18O2/c10-9(11)7-5-3-1-2-4-6-8-9/h10-11H,1-8H2
InChIKeyVXRLFYBLUUMAEU-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.80
Rot. Bonds

About cyclononane-1,1-diol

cyclononane-1,1-diol (PubChem CID 23151649) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is cyclononane-1,1-diol.

Molecular Properties

Compound Namecyclononane-1,1-diol
PubChem CID23151649
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Namecyclononane-1,1-diol
SMILESOC1(O)CCCCCCCC1
InChIInChI=1S/C9H18O2/c10-9(11)7-5-3-1-2-4-6-8-9/h10-11H,1-8H2
InChIKeyVXRLFYBLUUMAEU-UHFFFAOYSA-N
XLogP1.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclononane-1,1-diol?
The IUPAC name of cyclononane-1,1-diol (CID 23151649) is cyclononane-1,1-diol.
What is the SMILES notation for cyclononane-1,1-diol?
The canonical SMILES for cyclononane-1,1-diol is OC1(O)CCCCCCCC1.
What is the InChIKey of cyclononane-1,1-diol?
The InChIKey is VXRLFYBLUUMAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c10-9(11)7-5-3-1-2-4-6-8-9/h10-11H,1-8H2.
What are the key properties of cyclononane-1,1-diol?
cyclononane-1,1-diol has a molecular weight of 158.24 g/mol, XLogP of 1.80, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclononane-1,1-diol is sourced from PubChem (CID 23151649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).