4,5-dimethylundecane

C13H28 — CID 28475

IUPAC4,5-dimethylundecane
SMILESCCCCCCC(C)C(C)CCC
InChIInChI=1S/C13H28/c1-5-7-8-9-11-13(4)12(3)10-6-2/h12-13H,5-11H2,1-4H3
InChIKeyMYUGNKWRNJTZRU-UHFFFAOYSA-N
MW184.37 g/mol
LogP5.03
Rot. Bonds8

About 4,5-dimethylundecane

4,5-dimethylundecane (PubChem CID 28475) has the molecular formula C13H28 and a molecular weight of 184.37 g/mol. Its IUPAC name is 4,5-dimethylundecane.

Molecular Properties

Compound Name4,5-dimethylundecane
PubChem CID28475
Molecular FormulaC13H28
Molecular Weight184.37 g/mol
Exact Mass184.22
IUPAC Name4,5-dimethylundecane
SMILESCCCCCCC(C)C(C)CCC
InChIInChI=1S/C13H28/c1-5-7-8-9-11-13(4)12(3)10-6-2/h12-13H,5-11H2,1-4H3
InChIKeyMYUGNKWRNJTZRU-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500184.37
LogP ≤ 55.03
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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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethylundecane?
The IUPAC name of 4,5-dimethylundecane (CID 28475) is 4,5-dimethylundecane.
What is the SMILES notation for 4,5-dimethylundecane?
The canonical SMILES for 4,5-dimethylundecane is CCCCCCC(C)C(C)CCC.
What is the InChIKey of 4,5-dimethylundecane?
The InChIKey is MYUGNKWRNJTZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28/c1-5-7-8-9-11-13(4)12(3)10-6-2/h12-13H,5-11H2,1-4H3.
What are the key properties of 4,5-dimethylundecane?
4,5-dimethylundecane has a molecular weight of 184.37 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethylundecane is sourced from PubChem (CID 28475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).