octane-1,2-diol

C8H18O2 — CID 14231

IUPACoctane-1,2-diol
SMILESCCCCCCC(O)CO
InChIInChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3
InChIKeyAEIJTFQOBWATKX-UHFFFAOYSA-N
MW146.23 g/mol
LogP1.31
Rot. Bonds6

About octane-1,2-diol

octane-1,2-diol (PubChem CID 14231) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is octane-1,2-diol.

Molecular Properties

Compound Nameoctane-1,2-diol
PubChem CID14231
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Nameoctane-1,2-diol
SMILESCCCCCCC(O)CO
InChIInChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3
InChIKeyAEIJTFQOBWATKX-UHFFFAOYSA-N
XLogP1.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 51.31
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

2-Octanol
CID 20083
(+-)-2-Undecanol
CID 15448
3-Octanol
CID 11527
3-Decanol
CID 519158
Cyclododecanol
CID 15595
2-Nonanol
CID 12367
3-Nonanol
CID 12216
(+)-2-Octanol
CID 2723888
2-Decanol
CID 14254
Dodecan-2-ol
CID 25045
(R)-2-Octanol
CID 80080
2-Tridecanol
CID 15449

Frequently Asked Questions

What is the IUPAC name of octane-1,2-diol?
The IUPAC name of octane-1,2-diol (CID 14231) is octane-1,2-diol.
What is the SMILES notation for octane-1,2-diol?
The canonical SMILES for octane-1,2-diol is CCCCCCC(O)CO.
What is the InChIKey of octane-1,2-diol?
The InChIKey is AEIJTFQOBWATKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3.
What are the key properties of octane-1,2-diol?
octane-1,2-diol has a molecular weight of 146.23 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octane-1,2-diol is sourced from PubChem (CID 14231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).