2,4-dimethylicosanoate

C22H43O2- — CID 102514957

IUPAC2,4-dimethylicosanoate
SMILESCCCCCCCCCCCCCCCCC(C)CC(C)C(=O)[O-]
InChIInChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2)19-21(3)22(23)24/h20-21H,4-19H2,1-3H3,(H,23,24)/p-1
InChIKeyCOAODRXSFBPEHK-UHFFFAOYSA-M
MW339.58 g/mol
LogP6.27
Rot. Bonds18

About 2,4-dimethylicosanoate

2,4-dimethylicosanoate (PubChem CID 102514957) has the molecular formula C22H43O2- and a molecular weight of 339.58 g/mol. Its IUPAC name is 2,4-dimethylicosanoate.

Molecular Properties

Compound Name2,4-dimethylicosanoate
PubChem CID102514957
Molecular FormulaC22H43O2-
Molecular Weight339.58 g/mol
Exact Mass339.33
IUPAC Name2,4-dimethylicosanoate
SMILESCCCCCCCCCCCCCCCCC(C)CC(C)C(=O)[O-]
InChIInChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2)19-21(3)22(23)24/h20-21H,4-19H2,1-3H3,(H,23,24)/p-1
InChIKeyCOAODRXSFBPEHK-UHFFFAOYSA-M
XLogP6.27
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.58
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,4-dimethylicosanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dimethyltetradecanoic acid
CID 5282697
magnesium bis(2-methylnonanoate)
CID 175226104
(2R,4R,6R,8R,10R)-2,4,6,8,10-pentamethyloctacosanoic acid
CID 52921748
N,2,4-trimethyldodecanamide
CID 17384180
6,8-dimethylhexadecane
CID 91185725
methyl (2R,4S)-2,4-dimethylnonanoate
CID 163049093
(2R)-2-methylhexanoate
CID 6999857
6-hydroxy-2,6,10-trimethylpentadecanoate
CID 59229455
butyl 2,4,6,8-tetramethyltriacontanoate
CID 90425788
(2R)-2-(2-methyloctyl)hexadecanoic acid
CID 174649727
2-hydroxy-4-methylundecanoic acid
CID 87684052
2,3-dioctadecylbutanedioate
CID 21183582

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylicosanoate?
The IUPAC name of 2,4-dimethylicosanoate (CID 102514957) is 2,4-dimethylicosanoate.
What is the SMILES notation for 2,4-dimethylicosanoate?
The canonical SMILES for 2,4-dimethylicosanoate is CCCCCCCCCCCCCCCCC(C)CC(C)C(=O)[O-].
What is the InChIKey of 2,4-dimethylicosanoate?
The InChIKey is COAODRXSFBPEHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2)19-21(3)22(23)24/h20-21H,4-19H2,1-3H3,(H,23,24)/p-1.
What are the key properties of 2,4-dimethylicosanoate?
2,4-dimethylicosanoate has a molecular weight of 339.58 g/mol, XLogP of 6.27, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylicosanoate is sourced from PubChem (CID 102514957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).