[(2S,3S)-3-methoxy-2-methylbutyl]benzene

C12H18O — CID 166437023

IUPAC[(2S,3S)-3-methoxy-2-methylbutyl]benzene
SMILESCO[C@@H](C)[C@@H](C)Cc1ccccc1
InChIInChI=1S/C12H18O/c1-10(11(2)13-3)9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3/t10-,11-/m0/s1
InChIKeyLSQAEJPJROZVQM-QWRGUYRKSA-N
MW178.28 g/mol
LogP2.90
Rot. Bonds4

About [(2S,3S)-3-methoxy-2-methylbutyl]benzene

[(2S,3S)-3-methoxy-2-methylbutyl]benzene (PubChem CID 166437023) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is [(2S,3S)-3-methoxy-2-methylbutyl]benzene.

Molecular Properties

Compound Name[(2S,3S)-3-methoxy-2-methylbutyl]benzene
PubChem CID166437023
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name[(2S,3S)-3-methoxy-2-methylbutyl]benzene
SMILESCO[C@@H](C)[C@@H](C)Cc1ccccc1
InChIInChI=1S/C12H18O/c1-10(11(2)13-3)9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3/t10-,11-/m0/s1
InChIKeyLSQAEJPJROZVQM-QWRGUYRKSA-N
XLogP2.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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

Analyze [(2S,3S)-3-methoxy-2-methylbutyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dimethylbutylbenzene
CID 12054035
methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate
CID 170849387
(2S,3S)-3-methyl-4-phenylbutan-2-ol
CID 11194521
ethane;2-methylpropylbenzene
CID 162200929
(1R)-1-methoxy-2-phenylethanolate
CID 138975642
2-(1-phenylpropan-2-yldiselanyl)propylbenzene
CID 10430842
(3-bromo-2,4-dimethylpentyl)benzene
CID 79298231
(3-bromo-3-chloro-2-methylpropyl)benzene
CID 69284055
ethane;1-phenylpropan-2-ylbenzene
CID 142097323
4-methoxy-3-methyl-1-phenylbutan-2-amine
CID 115625025
(2R)-2-methoxy-3-phenylpropan-1-ol
CID 12696531
N,2,3-trimethyl-4-phenylbutan-1-amine
CID 81016315

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-methoxy-2-methylbutyl]benzene?
The IUPAC name of [(2S,3S)-3-methoxy-2-methylbutyl]benzene (CID 166437023) is [(2S,3S)-3-methoxy-2-methylbutyl]benzene.
What is the SMILES notation for [(2S,3S)-3-methoxy-2-methylbutyl]benzene?
The canonical SMILES for [(2S,3S)-3-methoxy-2-methylbutyl]benzene is CO[C@@H](C)[C@@H](C)Cc1ccccc1.
What is the InChIKey of [(2S,3S)-3-methoxy-2-methylbutyl]benzene?
The InChIKey is LSQAEJPJROZVQM-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H18O/c1-10(11(2)13-3)9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of [(2S,3S)-3-methoxy-2-methylbutyl]benzene?
[(2S,3S)-3-methoxy-2-methylbutyl]benzene has a molecular weight of 178.28 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-methoxy-2-methylbutyl]benzene is sourced from PubChem (CID 166437023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).