1-deuterio-2,5-dimethylhexane

C8H18 — CID 175772271

IUPAC1-deuterio-2,5-dimethylhexane
SMILES[2H]CC(C)CCC(C)C
InChIInChI=1S/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3/i1D
InChIKeyUWNADWZGEHDQAB-MICDWDOJSA-N
MW115.24 g/mol
LogP3.08
Rot. Bonds4

About 1-deuterio-2,5-dimethylhexane

1-deuterio-2,5-dimethylhexane (PubChem CID 175772271) has the molecular formula C8H18 and a molecular weight of 115.24 g/mol. Its IUPAC name is 1-deuterio-2,5-dimethylhexane.

Molecular Properties

Compound Name1-deuterio-2,5-dimethylhexane
PubChem CID175772271
Molecular FormulaC8H18
Molecular Weight115.24 g/mol
Exact Mass115.15
IUPAC Name1-deuterio-2,5-dimethylhexane
SMILES[2H]CC(C)CCC(C)C
InChIInChI=1S/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3/i1D
InChIKeyUWNADWZGEHDQAB-MICDWDOJSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.24
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-deuterio-2,5-dimethylhexane?
The IUPAC name of 1-deuterio-2,5-dimethylhexane (CID 175772271) is 1-deuterio-2,5-dimethylhexane.
What is the SMILES notation for 1-deuterio-2,5-dimethylhexane?
The canonical SMILES for 1-deuterio-2,5-dimethylhexane is [2H]CC(C)CCC(C)C.
What is the InChIKey of 1-deuterio-2,5-dimethylhexane?
The InChIKey is UWNADWZGEHDQAB-MICDWDOJSA-N. The full InChI is InChI=1S/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3/i1D.
What are the key properties of 1-deuterio-2,5-dimethylhexane?
1-deuterio-2,5-dimethylhexane has a molecular weight of 115.24 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-2,5-dimethylhexane is sourced from PubChem (CID 175772271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).