octane-1,2-diol

C16H36O4 — CID 159791136

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

About octane-1,2-diol

octane-1,2-diol (PubChem CID 159791136) has the molecular formula C16H36O4 and a molecular weight of 292.46 g/mol. Its IUPAC name is octane-1,2-diol.

Molecular Properties

Compound Nameoctane-1,2-diol
PubChem CID159791136
Molecular FormulaC16H36O4
Molecular Weight292.46 g/mol
Exact Mass292.26
IUPAC Nameoctane-1,2-diol
SMILESCCCCCCC(O)CO.CCCCCCC(O)CO
InChIInChI=1S/2C8H18O2/c2*1-2-3-4-5-6-8(10)7-9/h2*8-10H,2-7H2,1H3
InChIKeyNIOOCPXLCDRVAO-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

(2R)-nonadecane-1,2-diol
CID 124511707
(2R)-octane-1,2-diol
CID 6994435
(2R)-decane-1,2-diol
CID 10888425
triacontane-1,2-diol
CID 19770548
tricosane-1,2-diol
CID 42607324
CID 158891282
CID 158891282
decane-1,10-diol;nonane-1,2-diol
CID 174889231
carbonic acid;octane-1,2-diol
CID 87196944
acetic acid;octane-1,2-diol
CID 71443933
hexane-1,1-diol;hexane-1,2-diol
CID 158152715
octadec-9-ene-1,2-diol
CID 139720566
ethanol;nonacosan-10-ol
CID 87536381

Frequently Asked Questions

What is the IUPAC name of octane-1,2-diol?
The IUPAC name of octane-1,2-diol (CID 159791136) 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.CCCCCCC(O)CO.
What is the InChIKey of octane-1,2-diol?
The InChIKey is NIOOCPXLCDRVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H18O2/c2*1-2-3-4-5-6-8(10)7-9/h2*8-10H,2-7H2,1H3.
What are the key properties of octane-1,2-diol?
octane-1,2-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-1,2-diol is sourced from PubChem (CID 159791136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).