2,2,4-trimethylundecane

C14H30 — CID 57127021

IUPAC2,2,4-trimethylundecane
SMILESCCCCCCCC(C)CC(C)(C)C
InChIInChI=1S/C14H30/c1-6-7-8-9-10-11-13(2)12-14(3,4)5/h13H,6-12H2,1-5H3
InChIKeyKNURSYVBZLTDSD-UHFFFAOYSA-N
MW198.39 g/mol
LogP5.42
Rot. Bonds7

About 2,2,4-trimethylundecane

2,2,4-trimethylundecane (PubChem CID 57127021) has the molecular formula C14H30 and a molecular weight of 198.39 g/mol. Its IUPAC name is 2,2,4-trimethylundecane.

Molecular Properties

Compound Name2,2,4-trimethylundecane
PubChem CID57127021
Molecular FormulaC14H30
Molecular Weight198.39 g/mol
Exact Mass198.23
IUPAC Name2,2,4-trimethylundecane
SMILESCCCCCCCC(C)CC(C)(C)C
InChIInChI=1S/C14H30/c1-6-7-8-9-10-11-13(2)12-14(3,4)5/h13H,6-12H2,1-5H3
InChIKeyKNURSYVBZLTDSD-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500198.39
LogP ≤ 55.42
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

2,2,4-trimethyltetradecane
CID 19913540
hexane;2,2,4-trimethyloctane
CID 174278610
2,2,4-trimethyl-7-(2,2,4-trimethylhexadecan-7-ylperoxy)hexadecane
CID 151128370
2,2,4,8,10,10-hexamethylundecane
CID 54023173
1-(3,5,5-trimethylhexoxy)undecane
CID 86724837
1-hexylsulfanyl-3,5,5-trimethylhexane
CID 19076993
2,2,4,4,6,8,8-heptamethylnonane;hexadecane
CID 162121886
2,2,5-trimethyldodecane
CID 54169953
9-methyldocosane
CID 22223822
10,20-dimethyltriacontane
CID 91752048
13-methyldotriacontane
CID 6430396
27-methyltripentacontane
CID 91450521

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethylundecane?
The IUPAC name of 2,2,4-trimethylundecane (CID 57127021) is 2,2,4-trimethylundecane.
What is the SMILES notation for 2,2,4-trimethylundecane?
The canonical SMILES for 2,2,4-trimethylundecane is CCCCCCCC(C)CC(C)(C)C.
What is the InChIKey of 2,2,4-trimethylundecane?
The InChIKey is KNURSYVBZLTDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30/c1-6-7-8-9-10-11-13(2)12-14(3,4)5/h13H,6-12H2,1-5H3.
What are the key properties of 2,2,4-trimethylundecane?
2,2,4-trimethylundecane has a molecular weight of 198.39 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethylundecane is sourced from PubChem (CID 57127021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).