octane-1,1,1-triol

C8H18O3 — CID 22257494

IUPACoctane-1,1,1-triol
SMILESCCCCCCCC(O)(O)O
InChIInChI=1S/C8H18O3/c1-2-3-4-5-6-7-8(9,10)11/h9-11H,2-7H2,1H3
InChIKeyXRENWZZZPGOSQE-UHFFFAOYSA-N
MW162.23 g/mol
LogP0.98
Rot. Bonds6

About octane-1,1,1-triol

octane-1,1,1-triol (PubChem CID 22257494) has the molecular formula C8H18O3 and a molecular weight of 162.23 g/mol. Its IUPAC name is octane-1,1,1-triol.

Molecular Properties

Compound Nameoctane-1,1,1-triol
PubChem CID22257494
Molecular FormulaC8H18O3
Molecular Weight162.23 g/mol
Exact Mass162.13
IUPAC Nameoctane-1,1,1-triol
SMILESCCCCCCCC(O)(O)O
InChIInChI=1S/C8H18O3/c1-2-3-4-5-6-7-8(9,10)11/h9-11H,2-7H2,1H3
InChIKeyXRENWZZZPGOSQE-UHFFFAOYSA-N
XLogP0.98
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 50.98
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 octane-1,1,1-triol?
The IUPAC name of octane-1,1,1-triol (CID 22257494) is octane-1,1,1-triol.
What is the SMILES notation for octane-1,1,1-triol?
The canonical SMILES for octane-1,1,1-triol is CCCCCCCC(O)(O)O.
What is the InChIKey of octane-1,1,1-triol?
The InChIKey is XRENWZZZPGOSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3/c1-2-3-4-5-6-7-8(9,10)11/h9-11H,2-7H2,1H3.
What are the key properties of octane-1,1,1-triol?
octane-1,1,1-triol has a molecular weight of 162.23 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octane-1,1,1-triol is sourced from PubChem (CID 22257494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).