4-ethyl-2,3,9-trimethylhexadecane

C21H44 — CID 123304219

IUPAC4-ethyl-2,3,9-trimethylhexadecane
SMILESCCCCCCCC(C)CCCCC(CC)C(C)C(C)C
InChIInChI=1S/C21H44/c1-7-9-10-11-12-15-19(5)16-13-14-17-21(8-2)20(6)18(3)4/h18-21H,7-17H2,1-6H3
InChIKeyCIADLDMTWCWZDA-UHFFFAOYSA-N
MW296.58 g/mol
LogP7.86
Rot. Bonds14

About 4-ethyl-2,3,9-trimethylhexadecane

4-ethyl-2,3,9-trimethylhexadecane (PubChem CID 123304219) has the molecular formula C21H44 and a molecular weight of 296.58 g/mol. Its IUPAC name is 4-ethyl-2,3,9-trimethylhexadecane.

Molecular Properties

Compound Name4-ethyl-2,3,9-trimethylhexadecane
PubChem CID123304219
Molecular FormulaC21H44
Molecular Weight296.58 g/mol
Exact Mass296.34
IUPAC Name4-ethyl-2,3,9-trimethylhexadecane
SMILESCCCCCCCC(C)CCCCC(CC)C(C)C(C)C
InChIInChI=1S/C21H44/c1-7-9-10-11-12-15-19(5)16-13-14-17-21(8-2)20(6)18(3)4/h18-21H,7-17H2,1-6H3
InChIKeyCIADLDMTWCWZDA-UHFFFAOYSA-N
XLogP7.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.58
LogP ≤ 57.86
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

5-(3-methylbutan-2-yl)tridecane
CID 123909892
4,5-diethyl-2,3-dimethylundecane
CID 90755621
(7R)-7-methyltricosane
CID 162971691
27-methyltripentacontane
CID 91450521
8,13-dimethyloctacosane
CID 71323274
6-methylheptacosane
CID 22223776
15-methylhexatriacontane
CID 86002594
10,16-dimethyldotriacontane
CID 91748795
15-methyldotriacontane
CID 54168480
20-methyltetracontane
CID 20659070
8-methyloctacosane
CID 22224109
13,19-dimethylhentriacontane
CID 86136051

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,3,9-trimethylhexadecane?
The IUPAC name of 4-ethyl-2,3,9-trimethylhexadecane (CID 123304219) is 4-ethyl-2,3,9-trimethylhexadecane.
What is the SMILES notation for 4-ethyl-2,3,9-trimethylhexadecane?
The canonical SMILES for 4-ethyl-2,3,9-trimethylhexadecane is CCCCCCCC(C)CCCCC(CC)C(C)C(C)C.
What is the InChIKey of 4-ethyl-2,3,9-trimethylhexadecane?
The InChIKey is CIADLDMTWCWZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44/c1-7-9-10-11-12-15-19(5)16-13-14-17-21(8-2)20(6)18(3)4/h18-21H,7-17H2,1-6H3.
What are the key properties of 4-ethyl-2,3,9-trimethylhexadecane?
4-ethyl-2,3,9-trimethylhexadecane has a molecular weight of 296.58 g/mol, XLogP of 7.86, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,3,9-trimethylhexadecane is sourced from PubChem (CID 123304219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).