3-methyl-1-(2,4,6-trimethoxyphenyl)but-2-en-1-ol

C14H20O4 — CID 79189463

IUPAC3-methyl-1-(2,4,6-trimethoxyphenyl)but-2-en-1-ol
SMILESCOc1cc(OC)c(C(O)C=C(C)C)c(OC)c1
InChIInChI=1S/C14H20O4/c1-9(2)6-11(15)14-12(17-4)7-10(16-3)8-13(14)18-5/h6-8,11,15H,1-5H3
InChIKeyBNCXAISKEBZVQK-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.71
Rot. Bonds5

About 3-methyl-1-(2,4,6-trimethoxyphenyl)but-2-en-1-ol

3-methyl-1-(2,4,6-trimethoxyphenyl)but-2-en-1-ol (PubChem CID 79189463) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-methyl-1-(2,4,6-trimethoxyphenyl)but-2-en-1-ol.

Molecular Properties

Compound Name3-methyl-1-(2,4,6-trimethoxyphenyl)but-2-en-1-ol
PubChem CID79189463
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-methyl-1-(2,4,6-trimethoxyphenyl)but-2-en-1-ol
SMILESCOc1cc(OC)c(C(O)C=C(C)C)c(OC)c1
InChIInChI=1S/C14H20O4/c1-9(2)6-11(15)14-12(17-4)7-10(16-3)8-13(14)18-5/h6-8,11,15H,1-5H3
InChIKeyBNCXAISKEBZVQK-UHFFFAOYSA-N
XLogP2.71
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-4,6-dimethoxyphenyl)ethanol
CID 84710416
2-hydroxy-2-(2,4,6-trimethoxyphenyl)acetamide
CID 62225648
(3R)-3-(2,4,6-trimethoxyphenyl)butan-2-one
CID 86312414
1-(2-hydroxy-4,6-dimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)propan-2-one
CID 70289976
1-(2-hydroxy-4,6-dimethoxyphenyl)propane-1,2,3-triol
CID 170819085
1-(2-hydroxy-4,6-dimethoxyphenyl)-3-sulfanylpropane-1,2-diol
CID 170821135
2-propyl-1-(2,4,6-trimethoxyphenyl)pentan-1-ol
CID 82990027
(1R)-1-(2-bromo-4,6-dimethoxyphenyl)propan-1-ol
CID 82758458
1-(2,4-dimethoxyphenyl)-N,3-dimethylbut-2-en-1-amine
CID 105004391
2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-3,5-dimethoxyphenol
CID 171268775
2-thiophen-3-yl-1-(2,4,6-trimethoxyphenyl)ethanol
CID 65151106
2-(1-hydroxypropyl)-3,5-dimethoxybenzaldehyde
CID 154377571

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,4,6-trimethoxyphenyl)but-2-en-1-ol?
The IUPAC name of 3-methyl-1-(2,4,6-trimethoxyphenyl)but-2-en-1-ol (CID 79189463) is 3-methyl-1-(2,4,6-trimethoxyphenyl)but-2-en-1-ol.
What is the SMILES notation for 3-methyl-1-(2,4,6-trimethoxyphenyl)but-2-en-1-ol?
The canonical SMILES for 3-methyl-1-(2,4,6-trimethoxyphenyl)but-2-en-1-ol is COc1cc(OC)c(C(O)C=C(C)C)c(OC)c1.
What is the InChIKey of 3-methyl-1-(2,4,6-trimethoxyphenyl)but-2-en-1-ol?
The InChIKey is BNCXAISKEBZVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(2)6-11(15)14-12(17-4)7-10(16-3)8-13(14)18-5/h6-8,11,15H,1-5H3.
What are the key properties of 3-methyl-1-(2,4,6-trimethoxyphenyl)but-2-en-1-ol?
3-methyl-1-(2,4,6-trimethoxyphenyl)but-2-en-1-ol has a molecular weight of 252.31 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,4,6-trimethoxyphenyl)but-2-en-1-ol is sourced from PubChem (CID 79189463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).