octane-1,6-diol

C16H36O4 — CID 159745348

IUPACoctane-1,6-diol
SMILESCCC(O)CCCCCO.CCC(O)CCCCCO
InChIInChI=1S/2C8H18O2/c2*1-2-8(10)6-4-3-5-7-9/h2*8-10H,2-7H2,1H3
InChIKeyNCYZJJVPMCRODX-UHFFFAOYSA-N
MW292.46 g/mol
LogP2.62
Rot. Bonds12

About octane-1,6-diol

octane-1,6-diol (PubChem CID 159745348) has the molecular formula C16H36O4 and a molecular weight of 292.46 g/mol. Its IUPAC name is octane-1,6-diol.

Molecular Properties

Compound Nameoctane-1,6-diol
PubChem CID159745348
Molecular FormulaC16H36O4
Molecular Weight292.46 g/mol
Exact Mass292.26
IUPAC Nameoctane-1,6-diol
SMILESCCC(O)CCCCCO.CCC(O)CCCCCO
InChIInChI=1S/2C8H18O2/c2*1-2-8(10)6-4-3-5-7-9/h2*8-10H,2-7H2,1H3
InChIKeyNCYZJJVPMCRODX-UHFFFAOYSA-N
XLogP2.62
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

decane-1,8-diol
CID 160857478
undecane-1,9-diol
CID 56629636
icosane-1,18-diol
CID 87114916
(5R)-heptane-1,5-diol
CID 170849468
decane-1,2,8-triol
CID 88722169
heptacosane-1,10,27-triol
CID 56980866
hexacosane-1,8,19,26-tetrol
CID 167004997
hexadecane-1,8,16-triol
CID 11403100
(9R)-octadecane-1,9-diol
CID 10968142
docosane-1,11-diol
CID 54487610
heptadecane-1,7-diol
CID 130297854
tridecane-1,5-diol
CID 15587437

Frequently Asked Questions

What is the IUPAC name of octane-1,6-diol?
The IUPAC name of octane-1,6-diol (CID 159745348) is octane-1,6-diol.
What is the SMILES notation for octane-1,6-diol?
The canonical SMILES for octane-1,6-diol is CCC(O)CCCCCO.CCC(O)CCCCCO.
What is the InChIKey of octane-1,6-diol?
The InChIKey is NCYZJJVPMCRODX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H18O2/c2*1-2-8(10)6-4-3-5-7-9/h2*8-10H,2-7H2,1H3.
What are the key properties of octane-1,6-diol?
octane-1,6-diol has a molecular weight of 292.46 g/mol, XLogP of 2.62, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octane-1,6-diol is sourced from PubChem (CID 159745348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).