1,16-dideuteriohexadecane

C16H34 — CID 150004781

IUPAC1,16-dideuteriohexadecane
SMILES[2H]CCCCCCCCCCCCCCCC[2H]
InChIInChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3/i1D,2D
InChIKeyDCAYPVUWAIABOU-QDNHWIQGSA-N
MW228.46 g/mol
LogP6.49
Rot. Bonds15

About 1,16-dideuteriohexadecane

1,16-dideuteriohexadecane (PubChem CID 150004781) has the molecular formula C16H34 and a molecular weight of 228.46 g/mol. Its IUPAC name is 1,16-dideuteriohexadecane.

Molecular Properties

Compound Name1,16-dideuteriohexadecane
PubChem CID150004781
Molecular FormulaC16H34
Molecular Weight228.46 g/mol
Exact Mass228.28
IUPAC Name1,16-dideuteriohexadecane
SMILES[2H]CCCCCCCCCCCCCCCC[2H]
InChIInChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3/i1D,2D
InChIKeyDCAYPVUWAIABOU-QDNHWIQGSA-N
XLogP6.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.46
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,7-dideuterioheptane
CID 150574490
1-deuteriodecane
CID 10877229
1-deuteriononadecane
CID 175850975
1-deuterioheptane
CID 59547460
5-deuteriopentan-1-ol
CID 58290914
3,7-dideuteriohept-1-ene
CID 152644056
6-deuteriohex-1-ene
CID 134979988
CID 161246447
CID 161246447
dohexacontane
CID 522644
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036

Frequently Asked Questions

What is the IUPAC name of 1,16-dideuteriohexadecane?
The IUPAC name of 1,16-dideuteriohexadecane (CID 150004781) is 1,16-dideuteriohexadecane.
What is the SMILES notation for 1,16-dideuteriohexadecane?
The canonical SMILES for 1,16-dideuteriohexadecane is [2H]CCCCCCCCCCCCCCCC[2H].
What is the InChIKey of 1,16-dideuteriohexadecane?
The InChIKey is DCAYPVUWAIABOU-QDNHWIQGSA-N. The full InChI is InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3/i1D,2D.
What are the key properties of 1,16-dideuteriohexadecane?
1,16-dideuteriohexadecane has a molecular weight of 228.46 g/mol, XLogP of 6.49, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,16-dideuteriohexadecane is sourced from PubChem (CID 150004781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).