2-Methylhexacosane

Details

• Internal ID: 16371ee4-6ea8-412e-a714-6429481d82df
• Taxonomy: Hydrocarbons > Saturated hydrocarbons > Alkanes > Branched alkanes
• IUPAC Name: 2-methylhexacosane
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCCCCCCC(C)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C27H56/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(2)3/h27H,4-26H2,1-3H3
• InChI Key: BEBPORIYFVRVCP-UHFFFAOYSA-N
• Popularity: 45 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₅₆
• Molecular Weight: 380.70 g/mol
• Exact Mass: 380.438201786 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 14.60

Synonyms

• Hexacosane, 2-methyl-
• 1561-02-0
• H75543DI44
• Pentacosane, dimethyl-
• Isoheptacosane
• UNII-H75543DI44
• 2-Methyl-Hexacosane
• 2-Methyl-n-hexacosane
• starbld0006105
• DTXSID50166044
• BEBPORIYFVRVCP-UHFFFAOYSA-N
• LMFA11000345
• AKOS028111317
• AS-79827
• PD143571
• Q27279720
• 4-([4-(Bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	96.46%	89.63%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.90%	92.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.49%	97.29%
CHEMBL1907	P15144	Aminopeptidase N	94.68%	93.31%
CHEMBL2581	P07339	Cathepsin D	94.62%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	93.80%	85.94%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.29%	92.08%
CHEMBL2885	P07451	Carbonic anhydrase III	92.43%	87.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.86%	93.56%
CHEMBL2996	Q05655	Protein kinase C delta	89.60%	97.79%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	88.73%	90.24%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	88.15%	91.81%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.14%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.26%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.21%	99.17%
CHEMBL299	P17252	Protein kinase C alpha	83.82%	98.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.13%	96.47%
CHEMBL283	P08254	Matrix metalloproteinase 3	81.06%	97.29%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.00%	100.00%
CHEMBL240	Q12809	HERG	80.54%	89.76%
CHEMBL221	P23219	Cyclooxygenase-1	80.52%	90.17%

Plants that contains it

• Cannabis sativa
• Hamamelis virginiana

Cross-Links

• PubChem: 150931
• LOTUS: LTS0115594
• wikiData: Q27279720