nonane-1,1,1-triol

C9H20O3 — CID 54239673

IUPACnonane-1,1,1-triol
SMILESCCCCCCCCC(O)(O)O
InChIInChI=1S/C9H20O3/c1-2-3-4-5-6-7-8-9(10,11)12/h10-12H,2-8H2,1H3
InChIKeyQPCCFOGFUGARRV-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.37
Rot. Bonds7

About nonane-1,1,1-triol

nonane-1,1,1-triol (PubChem CID 54239673) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is nonane-1,1,1-triol.

Molecular Properties

Compound Namenonane-1,1,1-triol
PubChem CID54239673
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Namenonane-1,1,1-triol
SMILESCCCCCCCCC(O)(O)O
InChIInChI=1S/C9H20O3/c1-2-3-4-5-6-7-8-9(10,11)12/h10-12H,2-8H2,1H3
InChIKeyQPCCFOGFUGARRV-UHFFFAOYSA-N
XLogP1.37
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of nonane-1,1,1-triol?
The IUPAC name of nonane-1,1,1-triol (CID 54239673) is nonane-1,1,1-triol.
What is the SMILES notation for nonane-1,1,1-triol?
The canonical SMILES for nonane-1,1,1-triol is CCCCCCCCC(O)(O)O.
What is the InChIKey of nonane-1,1,1-triol?
The InChIKey is QPCCFOGFUGARRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-2-3-4-5-6-7-8-9(10,11)12/h10-12H,2-8H2,1H3.
What are the key properties of nonane-1,1,1-triol?
nonane-1,1,1-triol has a molecular weight of 176.26 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonane-1,1,1-triol is sourced from PubChem (CID 54239673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).