1-(2,5-dimethylphenyl)butane-1,2,4-triol

C12H18O3 — CID 171871856

IUPAC1-(2,5-dimethylphenyl)butane-1,2,4-triol
SMILESCc1ccc(C)c(C(O)C(O)CCO)c1
InChIInChI=1S/C12H18O3/c1-8-3-4-9(2)10(7-8)12(15)11(14)5-6-13/h3-4,7,11-15H,5-6H2,1-2H3
InChIKeyPZPCMQWVHJEUPB-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.08
Rot. Bonds4

About 1-(2,5-dimethylphenyl)butane-1,2,4-triol

1-(2,5-dimethylphenyl)butane-1,2,4-triol (PubChem CID 171871856) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)butane-1,2,4-triol
PubChem CID171871856
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name1-(2,5-dimethylphenyl)butane-1,2,4-triol
SMILESCc1ccc(C)c(C(O)C(O)CCO)c1
InChIInChI=1S/C12H18O3/c1-8-3-4-9(2)10(7-8)12(15)11(14)5-6-13/h3-4,7,11-15H,5-6H2,1-2H3
InChIKeyPZPCMQWVHJEUPB-UHFFFAOYSA-N
XLogP1.08
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-fluoro-2-methylphenyl)butane-1,2,4-triol
CID 171871828
1-(2,5-dimethylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819432
1-(2-amino-4-methylphenyl)butane-1,2,4-triol
CID 171872034
1-(2,4-dimethylphenyl)pentane-1,2-diol
CID 103454853
1-(2,5-dimethylphenyl)-2-ethylbutan-1-ol
CID 61088457
3-(2,5-dimethylphenyl)-3-(methylamino)propan-1-ol
CID 64812187
(4R)-4-amino-4-(2,5-dimethylphenyl)butan-1-ol
CID 55265559
1-(2-fluoro-5-methyl-4-pyridinyl)butane-1,2,4-triol
CID 171873399
2-(2,5-dimethylphenyl)hexan-3-ol
CID 83050609
1-(2,5-dimethylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
CID 103310547
1-(2-fluoro-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889753
1-(2-fluoro-4-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889755

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)butane-1,2,4-triol?
The IUPAC name of 1-(2,5-dimethylphenyl)butane-1,2,4-triol (CID 171871856) is 1-(2,5-dimethylphenyl)butane-1,2,4-triol.
What is the SMILES notation for 1-(2,5-dimethylphenyl)butane-1,2,4-triol?
The canonical SMILES for 1-(2,5-dimethylphenyl)butane-1,2,4-triol is Cc1ccc(C)c(C(O)C(O)CCO)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)butane-1,2,4-triol?
The InChIKey is PZPCMQWVHJEUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8-3-4-9(2)10(7-8)12(15)11(14)5-6-13/h3-4,7,11-15H,5-6H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)butane-1,2,4-triol?
1-(2,5-dimethylphenyl)butane-1,2,4-triol has a molecular weight of 210.27 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)butane-1,2,4-triol is sourced from PubChem (CID 171871856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).