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

C13H16O4 — CID 54923371

IUPAC4-(2,4,6-trimethoxyphenyl)but-3-yn-1-ol
SMILESCOc1cc(OC)c(C#CCCO)c(OC)c1
InChIInChI=1S/C13H16O4/c1-15-10-8-12(16-2)11(6-4-5-7-14)13(9-10)17-3/h8-9,14H,5,7H2,1-3H3
InChIKeyARWHIIZREPQGEW-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.45
Rot. Bonds4

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

4-(2,4,6-trimethoxyphenyl)but-3-yn-1-ol (PubChem CID 54923371) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(2,4,6-trimethoxyphenyl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-(2,4,6-trimethoxyphenyl)but-3-yn-1-ol
PubChem CID54923371
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-(2,4,6-trimethoxyphenyl)but-3-yn-1-ol
SMILESCOc1cc(OC)c(C#CCCO)c(OC)c1
InChIInChI=1S/C13H16O4/c1-15-10-8-12(16-2)11(6-4-5-7-14)13(9-10)17-3/h8-9,14H,5,7H2,1-3H3
InChIKeyARWHIIZREPQGEW-UHFFFAOYSA-N
XLogP1.45
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2,4,6-trimethoxyphenyl)pent-4-yn-1-amine
CID 106220248
1,3,5-trimethoxy-2-[2-(2,4,6-trimethoxyphenyl)ethynyl]benzene
CID 4255842
4-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]but-3-yn-1-ol
CID 170457050
4-(6-methoxynaphthalen-2-yl)but-3-yn-1-ol
CID 54995677
4-(2-chloro-6-methoxyphenyl)but-3-yn-1-ol
CID 130609909
2-methyl-4-(2,4,6-trimethoxyphenyl)but-3-yn-2-ol
CID 15185412
4-[2-[(dimethylamino)methyl]-4-methoxyphenyl]but-3-yn-1-ol
CID 65322572
2-(4-chlorobut-1-ynyl)-5-methoxy-1,3-dimethylbenzene
CID 170468047
4-(4-methoxy-3,5-dimethylphenyl)but-3-yn-1-ol
CID 83057077
4-[4-methoxy-2-(2-methoxyethoxymethyl)phenyl]but-3-yn-1-ol
CID 65323848
4-[4-methoxy-2-(propoxymethyl)phenyl]but-3-yn-1-ol
CID 65323564
4-[4-methoxy-2-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 65322187

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-trimethoxyphenyl)but-3-yn-1-ol?
The IUPAC name of 4-(2,4,6-trimethoxyphenyl)but-3-yn-1-ol (CID 54923371) is 4-(2,4,6-trimethoxyphenyl)but-3-yn-1-ol.
What is the SMILES notation for 4-(2,4,6-trimethoxyphenyl)but-3-yn-1-ol?
The canonical SMILES for 4-(2,4,6-trimethoxyphenyl)but-3-yn-1-ol is COc1cc(OC)c(C#CCCO)c(OC)c1.
What is the InChIKey of 4-(2,4,6-trimethoxyphenyl)but-3-yn-1-ol?
The InChIKey is ARWHIIZREPQGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-15-10-8-12(16-2)11(6-4-5-7-14)13(9-10)17-3/h8-9,14H,5,7H2,1-3H3.
What are the key properties of 4-(2,4,6-trimethoxyphenyl)but-3-yn-1-ol?
4-(2,4,6-trimethoxyphenyl)but-3-yn-1-ol has a molecular weight of 236.27 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-trimethoxyphenyl)but-3-yn-1-ol is sourced from PubChem (CID 54923371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).