isocyanic acid;octane-1,8-diol

C10H20N2O4 — CID 172819685

IUPACisocyanic acid;octane-1,8-diol
SMILESN=C=O.N=C=O.OCCCCCCCCO
InChIInChI=1S/C8H18O2.2CHNO/c9-7-5-3-1-2-4-6-8-10;2*2-1-3/h9-10H,1-8H2;2*2H
InChIKeyUAZUWSRRRUCNPW-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.11
Rot. Bonds7

About isocyanic acid;octane-1,8-diol

isocyanic acid;octane-1,8-diol (PubChem CID 172819685) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is isocyanic acid;octane-1,8-diol.

Molecular Properties

Compound Nameisocyanic acid;octane-1,8-diol
PubChem CID172819685
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Nameisocyanic acid;octane-1,8-diol
SMILESN=C=O.N=C=O.OCCCCCCCCO
InChIInChI=1S/C8H18O2.2CHNO/c9-7-5-3-1-2-4-6-8-10;2*2-1-3/h9-10H,1-8H2;2*2H
InChIKeyUAZUWSRRRUCNPW-UHFFFAOYSA-N
XLogP1.11
TPSA122.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

hexane-1,6-diol;octane-1,8-diol
CID 21202869
pentadecane-1,15-diol
CID 518994
trioctacontane-1,83-diol
CID 87526146
heptane-1,7-diol;nonane-1,9-diol
CID 174499055
tricosane-1,23-diol
CID 25144332
dodecane-1,12-diol;tridecane-1,13-diol
CID 87338508
tris(docosane-1,22-diol);octakis(heptadecane-1,17-diol)
CID 159258975
butane-1,4-diol;isocyanic acid;1-propoxypropane
CID 174836225
2-(hydroxymethyl)pentane-1,5-diol;isocyanic acid
CID 87858570
isocyanic acid;propan-1-ol
CID 87862786
CID 158555375
CID 158555375
hexane-1,6-diol;hydroiodide
CID 175146639

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;octane-1,8-diol?
The IUPAC name of isocyanic acid;octane-1,8-diol (CID 172819685) is isocyanic acid;octane-1,8-diol.
What is the SMILES notation for isocyanic acid;octane-1,8-diol?
The canonical SMILES for isocyanic acid;octane-1,8-diol is N=C=O.N=C=O.OCCCCCCCCO.
What is the InChIKey of isocyanic acid;octane-1,8-diol?
The InChIKey is UAZUWSRRRUCNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.2CHNO/c9-7-5-3-1-2-4-6-8-10;2*2-1-3/h9-10H,1-8H2;2*2H.
What are the key properties of isocyanic acid;octane-1,8-diol?
isocyanic acid;octane-1,8-diol has a molecular weight of 232.28 g/mol, XLogP of 1.11, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;octane-1,8-diol is sourced from PubChem (CID 172819685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).