1-(4-methoxy-2,6-dimethylphenyl)butane-1,2,4-triol

C13H20O4 — CID 171872645

IUPAC1-(4-methoxy-2,6-dimethylphenyl)butane-1,2,4-triol
SMILESCOc1cc(C)c(C(O)C(O)CCO)c(C)c1
InChIInChI=1S/C13H20O4/c1-8-6-10(17-3)7-9(2)12(8)13(16)11(15)4-5-14/h6-7,11,13-16H,4-5H2,1-3H3
InChIKeyYJIWCAZQTVGSTA-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.09
Rot. Bonds5

About 1-(4-methoxy-2,6-dimethylphenyl)butane-1,2,4-triol

1-(4-methoxy-2,6-dimethylphenyl)butane-1,2,4-triol (PubChem CID 171872645) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-(4-methoxy-2,6-dimethylphenyl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(4-methoxy-2,6-dimethylphenyl)butane-1,2,4-triol
PubChem CID171872645
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name1-(4-methoxy-2,6-dimethylphenyl)butane-1,2,4-triol
SMILESCOc1cc(C)c(C(O)C(O)CCO)c(C)c1
InChIInChI=1S/C13H20O4/c1-8-6-10(17-3)7-9(2)12(8)13(16)11(15)4-5-14/h6-7,11,13-16H,4-5H2,1-3H3
InChIKeyYJIWCAZQTVGSTA-UHFFFAOYSA-N
XLogP1.09
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-azido-1-(4-methoxy-2,6-dimethylphenyl)propane-1,2-diol
CID 170826366
2-[[1-hydroxy-1-(4-methoxy-2,6-dimethylphenyl)propan-2-yl]amino]butan-1-ol
CID 82315876
1-(4-methoxy-2,6-dimethylphenyl)-2-(propan-2-ylamino)butan-1-ol
CID 82315890
3-(2,4-dimethoxy-6-methylphenyl)-3-(dimethylamino)propan-1-ol
CID 116907711
1-(3-methoxyphenyl)butane-1,2,4-triol
CID 171871929
1-(4-methoxy-2,6-dimethylphenyl)-2-(propan-2-ylamino)propan-1-ol
CID 82315867
1-(6-amino-2,4-dimethyl-3-pyridinyl)butane-1,2,4-triol
CID 171872275
2-(ethylamino)-1-(4-methoxy-2,6-dimethylphenyl)-3-methylbutan-1-ol
CID 82315899
2-[[1-hydroxy-1-(4-methoxy-2,6-dimethylphenyl)butan-2-yl]amino]acetic acid
CID 82315884
3-[[2-hydroxy-2-(4-methoxy-2,6-dimethylphenyl)ethyl]amino]propan-1-ol
CID 82315821
1-(2,4,6-trifluorophenyl)butane-1,2,4-triol
CID 171872119
1-(4-methoxy-2,6-dimethylphenyl)-2-(methylamino)ethanol
CID 82315849

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2,6-dimethylphenyl)butane-1,2,4-triol?
The IUPAC name of 1-(4-methoxy-2,6-dimethylphenyl)butane-1,2,4-triol (CID 171872645) is 1-(4-methoxy-2,6-dimethylphenyl)butane-1,2,4-triol.
What is the SMILES notation for 1-(4-methoxy-2,6-dimethylphenyl)butane-1,2,4-triol?
The canonical SMILES for 1-(4-methoxy-2,6-dimethylphenyl)butane-1,2,4-triol is COc1cc(C)c(C(O)C(O)CCO)c(C)c1.
What is the InChIKey of 1-(4-methoxy-2,6-dimethylphenyl)butane-1,2,4-triol?
The InChIKey is YJIWCAZQTVGSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-8-6-10(17-3)7-9(2)12(8)13(16)11(15)4-5-14/h6-7,11,13-16H,4-5H2,1-3H3.
What are the key properties of 1-(4-methoxy-2,6-dimethylphenyl)butane-1,2,4-triol?
1-(4-methoxy-2,6-dimethylphenyl)butane-1,2,4-triol has a molecular weight of 240.30 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2,6-dimethylphenyl)butane-1,2,4-triol is sourced from PubChem (CID 171872645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).