1-deuterio-5-methylhexane;methane

C9H24 — CID 159829955

IUPAC1-deuterio-5-methylhexane;methane
SMILESC.C.[2H]CCCCC(C)C
InChIInChI=1S/C7H16.2CH4/c1-4-5-6-7(2)3;;/h7H,4-6H2,1-3H3;2*1H4/i1D;;
InChIKeyNNIKJGDSWSFQJJ-QCNSCHFVSA-N
MW133.30 g/mol
LogP4.10
Rot. Bonds4

About 1-deuterio-5-methylhexane;methane

1-deuterio-5-methylhexane;methane (PubChem CID 159829955) has the molecular formula C9H24 and a molecular weight of 133.30 g/mol. Its IUPAC name is 1-deuterio-5-methylhexane;methane.

Molecular Properties

Compound Name1-deuterio-5-methylhexane;methane
PubChem CID159829955
Molecular FormulaC9H24
Molecular Weight133.30 g/mol
Exact Mass133.19
IUPAC Name1-deuterio-5-methylhexane;methane
SMILESC.C.[2H]CCCCC(C)C
InChIInChI=1S/C7H16.2CH4/c1-4-5-6-7(2)3;;/h7H,4-6H2,1-3H3;2*1H4/i1D;;
InChIKeyNNIKJGDSWSFQJJ-QCNSCHFVSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.30
LogP ≤ 54.10
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

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Frequently Asked Questions

What is the IUPAC name of 1-deuterio-5-methylhexane;methane?
The IUPAC name of 1-deuterio-5-methylhexane;methane (CID 159829955) is 1-deuterio-5-methylhexane;methane.
What is the SMILES notation for 1-deuterio-5-methylhexane;methane?
The canonical SMILES for 1-deuterio-5-methylhexane;methane is C.C.[2H]CCCCC(C)C.
What is the InChIKey of 1-deuterio-5-methylhexane;methane?
The InChIKey is NNIKJGDSWSFQJJ-QCNSCHFVSA-N. The full InChI is InChI=1S/C7H16.2CH4/c1-4-5-6-7(2)3;;/h7H,4-6H2,1-3H3;2*1H4/i1D;;.
What are the key properties of 1-deuterio-5-methylhexane;methane?
1-deuterio-5-methylhexane;methane has a molecular weight of 133.30 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-5-methylhexane;methane is sourced from PubChem (CID 159829955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).