2,2-Dimethylbutane

Details

• Internal ID: 049f9c06-ac2f-4846-8f2c-b58907a55e96
• Taxonomy: Hydrocarbons > Saturated hydrocarbons > Alkanes > Branched alkanes
• IUPAC Name: 2,2-dimethylbutane
• InChI: InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3
• InChI Key: HNRMPXKDFBEGFZ-UHFFFAOYSA-N
• Popularity: 1,032 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₄
• Molecular Weight: 86.18 g/mol
• Exact Mass: 86.109550447 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.00

Synonyms

• Neohexane
• 75-83-2
• Butane, 2,2-dimethyl-
• DTXSID4025111
• 2,2-Dimethyl-butane
• 07L56L3MP2
• NSC-74126
• DTXCID405111
• RefChem:1059134
• 200-906-8
• MFCD00009321
• HSDB 75
• CCRIS 6019
• EINECS 200-906-8
• NSC 74126
• UNII-07L56L3MP2
• AI3-16043
• Butane,2-dimethyl-
• ,2-DIMETHYLBUTANE
• SCHEMBL10975
• SCHEMBL19736
• SCHEMBL22536
• SCHEMBL22537
• SCHEMBL83309
• 2,2-Dimethylbutane, 99%
• (CH3)3CCH2CH3
• SCHEMBL143475
• SCHEMBL156010
• SCHEMBL334047
• SCHEMBL346801
• SCHEMBL438901
• BUTANE,2,2-DIMETHYL-
• DIMETHYLBUTANE, 2,2-
• CHEMBL142735
• SCHEMBL1006702
• SCHEMBL1193342
• SCHEMBL1398293
• SCHEMBL1398602
• SCHEMBL1936538
• SCHEMBL5870330
• SCHEMBL9420309
• SCHEMBL17104412
• 2,2-DIMETHYLBUTANE [HSDB]
• NSC74126
• Tox21_200358
• WLN: 2X1&1&1
• AKOS024438081
• 2,2-Dimethylbutane, analytical standard
• CAS-75-83-2
• NCGC00091659-01
• NCGC00091659-02
• NCGC00257912-01
• 2,2-Dimethylbutane, >=99.0% (GC)
• FD166931
• DB-055991
• D0689
• NS00001089
• D89700
• F094737
• Q209136
• InChI=1/C6H14/c1-5-6(2,3)4/h5H2,1-4H

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1963	P16473	Thyroid stimulating hormone receptor	10 nM; 10 nM; 10 nM	Potency; Potency; Potency	via CMAUP; via CMAUP; via Super-PRED
CHEMBL1075138	Q9NUW8	Tyrosyl-DNA phosphodiesterase 1	5623.4 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.64%	97.25%
CHEMBL2581	P07339	Cathepsin D	85.23%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.22%	96.09%

Plants that contains it

• Panax ginseng

Cross-Links

• PubChem: 6403
• NPASS: NPC131214
• ChEMBL: CHEMBL142735