1,1-dideuterio-1-deuteriooxyhexane

C6H14O — CID 122211903

IUPAC1,1-dideuterio-1-deuteriooxyhexane
SMILES[2H]OC([2H])([2H])CCCCC
InChIInChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3/i6D2,7D
InChIKeyZSIAUFGUXNUGDI-TXXOLCOUSA-N
MW105.20 g/mol
LogP1.56
Rot. Bonds5

About 1,1-dideuterio-1-deuteriooxyhexane

1,1-dideuterio-1-deuteriooxyhexane (PubChem CID 122211903) has the molecular formula C6H14O and a molecular weight of 105.20 g/mol. Its IUPAC name is 1,1-dideuterio-1-deuteriooxyhexane.

Molecular Properties

Compound Name1,1-dideuterio-1-deuteriooxyhexane
PubChem CID122211903
Molecular FormulaC6H14O
Molecular Weight105.20 g/mol
Exact Mass105.12
IUPAC Name1,1-dideuterio-1-deuteriooxyhexane
SMILES[2H]OC([2H])([2H])CCCCC
InChIInChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3/i6D2,7D
InChIKeyZSIAUFGUXNUGDI-TXXOLCOUSA-N
XLogP1.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.20
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methanol;undecane
CID 161373911
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
henoctacontane
CID 22086342
CID 161246447
CID 161246447
triacontane
CID 12535
dictane
CID 19848341
dohexacontane
CID 522644
heptahectane
CID 123338944

Frequently Asked Questions

What is the IUPAC name of 1,1-dideuterio-1-deuteriooxyhexane?
The IUPAC name of 1,1-dideuterio-1-deuteriooxyhexane (CID 122211903) is 1,1-dideuterio-1-deuteriooxyhexane.
What is the SMILES notation for 1,1-dideuterio-1-deuteriooxyhexane?
The canonical SMILES for 1,1-dideuterio-1-deuteriooxyhexane is [2H]OC([2H])([2H])CCCCC.
What is the InChIKey of 1,1-dideuterio-1-deuteriooxyhexane?
The InChIKey is ZSIAUFGUXNUGDI-TXXOLCOUSA-N. The full InChI is InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3/i6D2,7D.
What are the key properties of 1,1-dideuterio-1-deuteriooxyhexane?
1,1-dideuterio-1-deuteriooxyhexane has a molecular weight of 105.20 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dideuterio-1-deuteriooxyhexane is sourced from PubChem (CID 122211903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).