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

C14H18O4 — CID 15185412

IUPAC2-methyl-4-(2,4,6-trimethoxyphenyl)but-3-yn-2-ol
SMILESCOc1cc(OC)c(C#CC(C)(C)O)c(OC)c1
InChIInChI=1S/C14H18O4/c1-14(2,15)7-6-11-12(17-4)8-10(16-3)9-13(11)18-5/h8-9,15H,1-5H3
InChIKeyZTONVWWAVMXIOO-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.83
Rot. Bonds3

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

2-methyl-4-(2,4,6-trimethoxyphenyl)but-3-yn-2-ol (PubChem CID 15185412) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-methyl-4-(2,4,6-trimethoxyphenyl)but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-(2,4,6-trimethoxyphenyl)but-3-yn-2-ol
PubChem CID15185412
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-methyl-4-(2,4,6-trimethoxyphenyl)but-3-yn-2-ol
SMILESCOc1cc(OC)c(C#CC(C)(C)O)c(OC)c1
InChIInChI=1S/C14H18O4/c1-14(2,15)7-6-11-12(17-4)8-10(16-3)9-13(11)18-5/h8-9,15H,1-5H3
InChIKeyZTONVWWAVMXIOO-UHFFFAOYSA-N
XLogP1.83
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.83
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

1,3,5-trimethoxy-2-[2-(2,4,6-trimethoxyphenyl)ethynyl]benzene
CID 4255842
4-(2,4,6-trimethoxyphenyl)but-3-yn-1-ol
CID 54923371
1-(3,3-dimethylbut-1-ynyl)-2,4-dimethoxybenzene
CID 160733436
4-(2,4-dimethoxyphenyl)-2-methylbut-3-yn-2-amine
CID 63997283
5-(2,4,6-trimethoxyphenyl)pent-4-yn-1-amine
CID 106220248
1-[2-(3-hydroxy-3-methylbut-1-ynyl)-3-methoxy-5-methylphenyl]-3-(2-methoxyphenyl)prop-2-yn-1-one
CID 11574102
2-(1,1-difluoroethyl)-1,3,5-trimethoxybenzene
CID 116841570
2,4-dimethoxy-6-methylbenzonitrile
CID 11435258
2,2-bis(hydroxymethyl)-4-(2,4,6-trimethoxyphenyl)but-3-ene-1,3-diol
CID 134248635
1-(2,4-dimethoxyphenyl)-2-methyl-3-(methylamino)propan-2-ol
CID 112501230
methyl 2-methyl-2-(2,4,6-trimethoxyphenyl)propanoate
CID 116963092
6-(3-hydroxy-3-methylbut-1-ynyl)naphthalene-2-carboxylic acid
CID 121005390

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2,4,6-trimethoxyphenyl)but-3-yn-2-ol?
The IUPAC name of 2-methyl-4-(2,4,6-trimethoxyphenyl)but-3-yn-2-ol (CID 15185412) is 2-methyl-4-(2,4,6-trimethoxyphenyl)but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-(2,4,6-trimethoxyphenyl)but-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-(2,4,6-trimethoxyphenyl)but-3-yn-2-ol is COc1cc(OC)c(C#CC(C)(C)O)c(OC)c1.
What is the InChIKey of 2-methyl-4-(2,4,6-trimethoxyphenyl)but-3-yn-2-ol?
The InChIKey is ZTONVWWAVMXIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-14(2,15)7-6-11-12(17-4)8-10(16-3)9-13(11)18-5/h8-9,15H,1-5H3.
What are the key properties of 2-methyl-4-(2,4,6-trimethoxyphenyl)but-3-yn-2-ol?
2-methyl-4-(2,4,6-trimethoxyphenyl)but-3-yn-2-ol has a molecular weight of 250.29 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,4,6-trimethoxyphenyl)but-3-yn-2-ol is sourced from PubChem (CID 15185412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).