2,2,4-trimethyldecane

C13H28 — CID 545792

IUPAC2,2,4-trimethyldecane
SMILESCCCCCCC(C)CC(C)(C)C
InChIInChI=1S/C13H28/c1-6-7-8-9-10-12(2)11-13(3,4)5/h12H,6-11H2,1-5H3
InChIKeyZWJKFSZYIOCMGF-UHFFFAOYSA-N
MW184.37 g/mol
LogP5.03
Rot. Bonds6

About 2,2,4-trimethyldecane

2,2,4-trimethyldecane (PubChem CID 545792) has the molecular formula C13H28 and a molecular weight of 184.37 g/mol. Its IUPAC name is 2,2,4-trimethyldecane.

Molecular Properties

Compound Name2,2,4-trimethyldecane
PubChem CID545792
Molecular FormulaC13H28
Molecular Weight184.37 g/mol
Exact Mass184.22
IUPAC Name2,2,4-trimethyldecane
SMILESCCCCCCC(C)CC(C)(C)C
InChIInChI=1S/C13H28/c1-6-7-8-9-10-12(2)11-13(3,4)5/h12H,6-11H2,1-5H3
InChIKeyZWJKFSZYIOCMGF-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
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 2,2,4-trimethyldecane?
The IUPAC name of 2,2,4-trimethyldecane (CID 545792) is 2,2,4-trimethyldecane.
What is the SMILES notation for 2,2,4-trimethyldecane?
The canonical SMILES for 2,2,4-trimethyldecane is CCCCCCC(C)CC(C)(C)C.
What is the InChIKey of 2,2,4-trimethyldecane?
The InChIKey is ZWJKFSZYIOCMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28/c1-6-7-8-9-10-12(2)11-13(3,4)5/h12H,6-11H2,1-5H3.
What are the key properties of 2,2,4-trimethyldecane?
2,2,4-trimethyldecane has a molecular weight of 184.37 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyldecane is sourced from PubChem (CID 545792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).