2,2-Dimethylbutane

Details

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Internal ID 049f9c06-ac2f-4846-8f2c-b58907a55e96
Taxonomy Hydrocarbons > Saturated hydrocarbons > Alkanes > Branched alkanes
IUPAC Name 2,2-dimethylbutane
SMILES (Canonical) CCC(C)(C)C
SMILES (Isomeric) CCC(C)(C)C
InChI InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3
InChI Key HNRMPXKDFBEGFZ-UHFFFAOYSA-N
Popularity 933 references in papers

Physical and Chemical Properties

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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

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Neohexane
75-83-2
Butane, 2,2-dimethyl-
HSDB 75
CCRIS 6019
2,2-Dimethyl-butane
EINECS 200-906-8
NSC 74126
UNII-07L56L3MP2
AI3-16043
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 2,2-Dimethylbutane

3D Structure

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ADMET Properties (via admetSAR 2)

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

Targets

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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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Panax ginseng

Cross-Links

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PubChem 6403
NPASS NPC131214
ChEMBL CHEMBL142735