1,1-dideuterio(113C)hexane-1,6-diol

C6H14O2 — CID 87228884

IUPAC1,1-dideuterio(113C)hexane-1,6-diol
SMILES[2H][13C]([2H])(O)CCCCCO
InChIInChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2/i5+1D2
InChIKeyXXMIOPMDWAUFGU-XCFCCHCNSA-N
MW121.18 g/mol
LogP0.53
Rot. Bonds5

About 1,1-dideuterio(113C)hexane-1,6-diol

1,1-dideuterio(113C)hexane-1,6-diol (PubChem CID 87228884) has the molecular formula C6H14O2 and a molecular weight of 121.18 g/mol. Its IUPAC name is 1,1-dideuterio(113C)hexane-1,6-diol.

Molecular Properties

Compound Name1,1-dideuterio(113C)hexane-1,6-diol
PubChem CID87228884
Molecular FormulaC6H14O2
Molecular Weight121.18 g/mol
Exact Mass121.12
IUPAC Name1,1-dideuterio(113C)hexane-1,6-diol
SMILES[2H][13C]([2H])(O)CCCCCO
InChIInChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2/i5+1D2
InChIKeyXXMIOPMDWAUFGU-XCFCCHCNSA-N
XLogP0.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 50.53
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

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
CID 158555375
CID 158555375
hexane-1,6-diol;hydroiodide
CID 175146639
methanediol;pentane-1,5-diol
CID 90027781
methane;tridecane-1,13-diol
CID 174975453
butane-1,4-diol;zinc
CID 170696072

Frequently Asked Questions

What is the IUPAC name of 1,1-dideuterio(113C)hexane-1,6-diol?
The IUPAC name of 1,1-dideuterio(113C)hexane-1,6-diol (CID 87228884) is 1,1-dideuterio(113C)hexane-1,6-diol.
What is the SMILES notation for 1,1-dideuterio(113C)hexane-1,6-diol?
The canonical SMILES for 1,1-dideuterio(113C)hexane-1,6-diol is [2H][13C]([2H])(O)CCCCCO.
What is the InChIKey of 1,1-dideuterio(113C)hexane-1,6-diol?
The InChIKey is XXMIOPMDWAUFGU-XCFCCHCNSA-N. The full InChI is InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2/i5+1D2.
What are the key properties of 1,1-dideuterio(113C)hexane-1,6-diol?
1,1-dideuterio(113C)hexane-1,6-diol has a molecular weight of 121.18 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dideuterio(113C)hexane-1,6-diol is sourced from PubChem (CID 87228884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).