(1R,2S)-2-methyl-1-(4-methylphenyl)butane-1,2-diol

C12H18O2 — CID 54566569

IUPAC(1R,2S)-2-methyl-1-(4-methylphenyl)butane-1,2-diol
SMILESCC[C@](C)(O)[C@H](O)c1ccc(C)cc1
InChIInChI=1S/C12H18O2/c1-4-12(3,14)11(13)10-7-5-9(2)6-8-10/h5-8,11,13-14H,4H2,1-3H3/t11-,12+/m1/s1
InChIKeyZUFWILNYJDZAPQ-NEPJUHHUSA-N
MW194.27 g/mol
LogP2.19
Rot. Bonds3

About (1R,2S)-2-methyl-1-(4-methylphenyl)butane-1,2-diol

(1R,2S)-2-methyl-1-(4-methylphenyl)butane-1,2-diol (PubChem CID 54566569) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1R,2S)-2-methyl-1-(4-methylphenyl)butane-1,2-diol.

Molecular Properties

Compound Name(1R,2S)-2-methyl-1-(4-methylphenyl)butane-1,2-diol
PubChem CID54566569
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1R,2S)-2-methyl-1-(4-methylphenyl)butane-1,2-diol
SMILESCC[C@](C)(O)[C@H](O)c1ccc(C)cc1
InChIInChI=1S/C12H18O2/c1-4-12(3,14)11(13)10-7-5-9(2)6-8-10/h5-8,11,13-14H,4H2,1-3H3/t11-,12+/m1/s1
InChIKeyZUFWILNYJDZAPQ-NEPJUHHUSA-N
XLogP2.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-1-(4-propan-2-ylphenyl)butane-1,2-diol
CID 103448542
2-methyl-1-(4-methylphenyl)propane-1,2-diol
CID 10535384
2-methyl-1-(4-methylphenyl)-2-morpholin-4-ylbutan-1-ol
CID 79065620
2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanol
CID 112575230
1-(2,3-dichlorophenyl)-2-methylbutane-1,2-diol
CID 103448708
(1R)-1-(4-methylphenyl)propan-1-ol;propane
CID 144859103
2,2-dimethyl-1-(4-phenylphenyl)butan-1-ol
CID 63426075
2-methyl-4-(4-methylphenyl)pentan-2-ol
CID 11041610
(1R)-2,2-dimethyl-1-(4-methylphenyl)butan-1-amine
CID 145315070
[4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate
CID 130261506
1-(1,4-dimethylpyrazol-5-yl)-2-methylbutane-1,2-diol
CID 130527392
2-ethyl-2-methyl-4-(4-methylphenyl)pentanoic acid
CID 155645520

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-methyl-1-(4-methylphenyl)butane-1,2-diol?
The IUPAC name of (1R,2S)-2-methyl-1-(4-methylphenyl)butane-1,2-diol (CID 54566569) is (1R,2S)-2-methyl-1-(4-methylphenyl)butane-1,2-diol.
What is the SMILES notation for (1R,2S)-2-methyl-1-(4-methylphenyl)butane-1,2-diol?
The canonical SMILES for (1R,2S)-2-methyl-1-(4-methylphenyl)butane-1,2-diol is CC[C@](C)(O)[C@H](O)c1ccc(C)cc1.
What is the InChIKey of (1R,2S)-2-methyl-1-(4-methylphenyl)butane-1,2-diol?
The InChIKey is ZUFWILNYJDZAPQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-12(3,14)11(13)10-7-5-9(2)6-8-10/h5-8,11,13-14H,4H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of (1R,2S)-2-methyl-1-(4-methylphenyl)butane-1,2-diol?
(1R,2S)-2-methyl-1-(4-methylphenyl)butane-1,2-diol has a molecular weight of 194.27 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-methyl-1-(4-methylphenyl)butane-1,2-diol is sourced from PubChem (CID 54566569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).