1-(3-methoxyphenyl)butane-1,2,4-triol

C11H16O4 — CID 171871929

IUPAC1-(3-methoxyphenyl)butane-1,2,4-triol
SMILESCOc1cccc(C(O)C(O)CCO)c1
InChIInChI=1S/C11H16O4/c1-15-9-4-2-3-8(7-9)11(14)10(13)5-6-12/h2-4,7,10-14H,5-6H2,1H3
InChIKeyYRNMSQALGJZTCJ-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.47
Rot. Bonds5

About 1-(3-methoxyphenyl)butane-1,2,4-triol

1-(3-methoxyphenyl)butane-1,2,4-triol (PubChem CID 171871929) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(3-methoxyphenyl)butane-1,2,4-triol
PubChem CID171871929
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Name1-(3-methoxyphenyl)butane-1,2,4-triol
SMILESCOc1cccc(C(O)C(O)CCO)c1
InChIInChI=1S/C11H16O4/c1-15-9-4-2-3-8(7-9)11(14)10(13)5-6-12/h2-4,7,10-14H,5-6H2,1H3
InChIKeyYRNMSQALGJZTCJ-UHFFFAOYSA-N
XLogP0.47
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-1-(3-methoxyphenyl)propane-1,2-diol
CID 175226142
ethane;3-(3-methoxyphenyl)-3-phenylpropan-1-ol
CID 91197048
3-(3,5-dimethylphenyl)-3-(3-methoxyphenyl)propan-1-ol
CID 123769924
(1R)-1-(3-methoxyphenyl)-2-methylbutan-1-ol
CID 102519814
1-(3-methoxyphenyl)-2,3-dimethylbutan-1-ol
CID 114976753
3-(3-methoxyphenyl)-5-methylhexan-1-ol
CID 112507986
(1R,2S)-2-amino-1-(3-methoxyphenyl)pentan-1-ol;hydrochloride
CID 66812884
3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-4,4-dimethylpentan-1-ol
CID 104628168
1-(3-methoxyphenyl)butan-1-ol
CID 2793894
(1R)-1-(3-methoxyphenyl)ethanol
CID 10219539
1-[4-methoxy-3-(trifluoromethyl)phenyl]butane-1,2,4-triol
CID 171873170
2-(3-hydroxypropylamino)-1-(3-methoxyphenyl)-3-methylbutan-1-ol
CID 82314314

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)butane-1,2,4-triol?
The IUPAC name of 1-(3-methoxyphenyl)butane-1,2,4-triol (CID 171871929) is 1-(3-methoxyphenyl)butane-1,2,4-triol.
What is the SMILES notation for 1-(3-methoxyphenyl)butane-1,2,4-triol?
The canonical SMILES for 1-(3-methoxyphenyl)butane-1,2,4-triol is COc1cccc(C(O)C(O)CCO)c1.
What is the InChIKey of 1-(3-methoxyphenyl)butane-1,2,4-triol?
The InChIKey is YRNMSQALGJZTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-15-9-4-2-3-8(7-9)11(14)10(13)5-6-12/h2-4,7,10-14H,5-6H2,1H3.
What are the key properties of 1-(3-methoxyphenyl)butane-1,2,4-triol?
1-(3-methoxyphenyl)butane-1,2,4-triol has a molecular weight of 212.25 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)butane-1,2,4-triol is sourced from PubChem (CID 171871929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).