[(2S)-4-methoxy-2-methylbutyl]benzene

C12H18O — CID 70313401

IUPAC[(2S)-4-methoxy-2-methylbutyl]benzene
SMILESCOCC[C@@H](C)Cc1ccccc1
InChIInChI=1S/C12H18O/c1-11(8-9-13-2)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3/t11-/m1/s1
InChIKeyUKIFDZHKQKSPIZ-LLVKDONJSA-N
MW178.28 g/mol
LogP2.90
Rot. Bonds5

About [(2S)-4-methoxy-2-methylbutyl]benzene

[(2S)-4-methoxy-2-methylbutyl]benzene (PubChem CID 70313401) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is [(2S)-4-methoxy-2-methylbutyl]benzene.

Molecular Properties

Compound Name[(2S)-4-methoxy-2-methylbutyl]benzene
PubChem CID70313401
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name[(2S)-4-methoxy-2-methylbutyl]benzene
SMILESCOCC[C@@H](C)Cc1ccccc1
InChIInChI=1S/C12H18O/c1-11(8-9-13-2)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3/t11-/m1/s1
InChIKeyUKIFDZHKQKSPIZ-LLVKDONJSA-N
XLogP2.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[4-methoxy-2-(2-methoxyethyl)butyl]benzene
CID 175035100
(3-methyl-4-phenylbutoxy)methylbenzene
CID 86049172
(3-methyl-4-phenylbutoxy)-di(propan-2-yl)silane
CID 174463599
[2-(chloromethyl)-4-methoxybutyl]benzene
CID 66034058
2-benzyl-4-methoxy-N-(2-methylpropyl)butan-1-amine
CID 62530667
[(2R)-2-(methoxymethyl)-3-methylbutyl]benzene
CID 58977165
acetylene;hydrogen;(2-methyl-4-phenylbutyl)benzene
CID 143824373
5-methoxy-1-phenylpentan-2-amine
CID 62608693
2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605
(4S)-4-methyl-5-phenylpentanoic acid
CID 6995676
ethane;2-methylheptylbenzene
CID 142204161
(4-methoxy-2-methylbutyl) 3-phenylpropanoate
CID 91702047

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methoxy-2-methylbutyl]benzene?
The IUPAC name of [(2S)-4-methoxy-2-methylbutyl]benzene (CID 70313401) is [(2S)-4-methoxy-2-methylbutyl]benzene.
What is the SMILES notation for [(2S)-4-methoxy-2-methylbutyl]benzene?
The canonical SMILES for [(2S)-4-methoxy-2-methylbutyl]benzene is COCC[C@@H](C)Cc1ccccc1.
What is the InChIKey of [(2S)-4-methoxy-2-methylbutyl]benzene?
The InChIKey is UKIFDZHKQKSPIZ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18O/c1-11(8-9-13-2)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3/t11-/m1/s1.
What are the key properties of [(2S)-4-methoxy-2-methylbutyl]benzene?
[(2S)-4-methoxy-2-methylbutyl]benzene has a molecular weight of 178.28 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-methoxy-2-methylbutyl]benzene is sourced from PubChem (CID 70313401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).