3-methyl-4-(3-methylphenyl)butan-2-ol

C12H18O — CID 22157927

IUPAC3-methyl-4-(3-methylphenyl)butan-2-ol
SMILESCc1cccc(CC(C)C(C)O)c1
InChIInChI=1S/C12H18O/c1-9-5-4-6-12(7-9)8-10(2)11(3)13/h4-7,10-11,13H,8H2,1-3H3
InChIKeyPIUHJWYESJMUJM-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.55
Rot. Bonds3

About 3-methyl-4-(3-methylphenyl)butan-2-ol

3-methyl-4-(3-methylphenyl)butan-2-ol (PubChem CID 22157927) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 3-methyl-4-(3-methylphenyl)butan-2-ol.

Molecular Properties

Compound Name3-methyl-4-(3-methylphenyl)butan-2-ol
PubChem CID22157927
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name3-methyl-4-(3-methylphenyl)butan-2-ol
SMILESCc1cccc(CC(C)C(C)O)c1
InChIInChI=1S/C12H18O/c1-9-5-4-6-12(7-9)8-10(2)11(3)13/h4-7,10-11,13H,8H2,1-3H3
InChIKeyPIUHJWYESJMUJM-UHFFFAOYSA-N
XLogP2.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-methoxy-3-methyl-1-(3-methylphenyl)butan-2-ol
CID 115625003
(2S,3S)-3-methyl-4-phenylbutan-2-ol
CID 11194521
2-[(3-methylphenyl)methyl]propane-1,3-diol
CID 79001620
2-(3-methylphenyl)-1-pyrimidin-5-ylethanol
CID 62491693
(2R)-2-methyl-3-(3-methylphenyl)propan-1-amine
CID 42325732
3-methyl-1-(3-methylphenyl)pentan-2-amine
CID 62388327
2-(3-methylphenyl)-1-(4-propan-2-ylcyclohexyl)ethanol
CID 65424884
(1S,2S)-1-amino-3-[3-[(2R,3S)-3-amino-3-hydroxy-2-methylpropyl]phenyl]-2-methylpropan-1-ol
CID 124639737
4-methyl-1-(3-methylphenyl)-3-phenylhexan-2-ol
CID 114978141
formamide;1-methyl-3-(2-methylpropyl)benzene
CID 170631476
4-methyl-1-(3-methylphenyl)pentan-2-amine
CID 59323309
1,1-diethoxy-3-(3-methylphenyl)propan-2-ol
CID 79496151

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methylphenyl)butan-2-ol?
The IUPAC name of 3-methyl-4-(3-methylphenyl)butan-2-ol (CID 22157927) is 3-methyl-4-(3-methylphenyl)butan-2-ol.
What is the SMILES notation for 3-methyl-4-(3-methylphenyl)butan-2-ol?
The canonical SMILES for 3-methyl-4-(3-methylphenyl)butan-2-ol is Cc1cccc(CC(C)C(C)O)c1.
What is the InChIKey of 3-methyl-4-(3-methylphenyl)butan-2-ol?
The InChIKey is PIUHJWYESJMUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-9-5-4-6-12(7-9)8-10(2)11(3)13/h4-7,10-11,13H,8H2,1-3H3.
What are the key properties of 3-methyl-4-(3-methylphenyl)butan-2-ol?
3-methyl-4-(3-methylphenyl)butan-2-ol has a molecular weight of 178.27 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-methylphenyl)butan-2-ol is sourced from PubChem (CID 22157927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).