1-[(2S)-3,3-dimethylbutan-2-yl]-4-methylbenzene

C13H20 — CID 58051727

IUPAC1-[(2S)-3,3-dimethylbutan-2-yl]-4-methylbenzene
SMILESCc1ccc([C@@H](C)C(C)(C)C)cc1
InChIInChI=1S/C13H20/c1-10-6-8-12(9-7-10)11(2)13(3,4)5/h6-9,11H,1-5H3/t11-/m1/s1
InChIKeyWZQIXUGONNQKMN-LLVKDONJSA-N
MW176.30 g/mol
LogP4.14
Rot. Bonds1

About 1-[(2S)-3,3-dimethylbutan-2-yl]-4-methylbenzene

1-[(2S)-3,3-dimethylbutan-2-yl]-4-methylbenzene (PubChem CID 58051727) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethylbutan-2-yl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(2S)-3,3-dimethylbutan-2-yl]-4-methylbenzene
PubChem CID58051727
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name1-[(2S)-3,3-dimethylbutan-2-yl]-4-methylbenzene
SMILESCc1ccc([C@@H](C)C(C)(C)C)cc1
InChIInChI=1S/C13H20/c1-10-6-8-12(9-7-10)11(2)13(3,4)5/h6-9,11H,1-5H3/t11-/m1/s1
InChIKeyWZQIXUGONNQKMN-LLVKDONJSA-N
XLogP4.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-methyl-3-(4-methylphenyl)butan-2-amine
CID 137466082
1-(3,3-dimethylbutan-2-yl)-4-iodobenzene
CID 176738844
1-methyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzene
CID 86327346
1-[(2S)-3,3-dimethylbutan-2-yl]-4-(trifluoromethyl)benzene
CID 134170918
1-(3,3-dimethylbutan-2-yl)-4-ethylbenzene
CID 59048816
1,3,5-tris[(2S)-3,3-dimethylbutan-2-yl]benzene
CID 11489581
1-methyl-4-(2,2,5-trimethylhexan-3-yl)benzene
CID 91000681
5-(3,3-dimethylbutan-2-yl)-2-methylpyridine
CID 59623693
1-methyl-4-[(3R)-2-methylpentan-3-yl]benzene
CID 176819628
1-(3,3-dimethylbutan-2-yl)-4-phenoxybenzene
CID 59819110
5-[(2S)-3,3-dimethylbutan-2-yl]-1-hydroxy-2-methylpyridin-1-ium
CID 58051714
tris(1-methyl-4-propan-2-ylbenzene);dihydrochloride
CID 175503400

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3,3-dimethylbutan-2-yl]-4-methylbenzene?
The IUPAC name of 1-[(2S)-3,3-dimethylbutan-2-yl]-4-methylbenzene (CID 58051727) is 1-[(2S)-3,3-dimethylbutan-2-yl]-4-methylbenzene.
What is the SMILES notation for 1-[(2S)-3,3-dimethylbutan-2-yl]-4-methylbenzene?
The canonical SMILES for 1-[(2S)-3,3-dimethylbutan-2-yl]-4-methylbenzene is Cc1ccc([C@@H](C)C(C)(C)C)cc1.
What is the InChIKey of 1-[(2S)-3,3-dimethylbutan-2-yl]-4-methylbenzene?
The InChIKey is WZQIXUGONNQKMN-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20/c1-10-6-8-12(9-7-10)11(2)13(3,4)5/h6-9,11H,1-5H3/t11-/m1/s1.
What are the key properties of 1-[(2S)-3,3-dimethylbutan-2-yl]-4-methylbenzene?
1-[(2S)-3,3-dimethylbutan-2-yl]-4-methylbenzene has a molecular weight of 176.30 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3,3-dimethylbutan-2-yl]-4-methylbenzene is sourced from PubChem (CID 58051727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).