methyl 4-but-1-ynyl-2-methoxybenzoate

C13H14O3 — CID 156878524

IUPACmethyl 4-but-1-ynyl-2-methoxybenzoate
SMILESCCC#Cc1ccc(C(=O)OC)c(OC)c1
InChIInChI=1S/C13H14O3/c1-4-5-6-10-7-8-11(13(14)16-3)12(9-10)15-2/h7-9H,4H2,1-3H3
InChIKeyQBCWPUHQLHHJSH-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.24
Rot. Bonds2

About methyl 4-but-1-ynyl-2-methoxybenzoate

methyl 4-but-1-ynyl-2-methoxybenzoate (PubChem CID 156878524) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl 4-but-1-ynyl-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-but-1-ynyl-2-methoxybenzoate
PubChem CID156878524
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Namemethyl 4-but-1-ynyl-2-methoxybenzoate
SMILESCCC#Cc1ccc(C(=O)OC)c(OC)c1
InChIInChI=1S/C13H14O3/c1-4-5-6-10-7-8-11(13(14)16-3)12(9-10)15-2/h7-9H,4H2,1-3H3
InChIKeyQBCWPUHQLHHJSH-UHFFFAOYSA-N
XLogP2.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate
CID 170459546
methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170457247
methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate
CID 171396466
methyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate
CID 171396461
methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170459702
methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxyphenyl]ethynyl]-2-methoxybenzoate
CID 171933786
dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate
CID 155584054
methyl 2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoate
CID 169485443
methyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate
CID 170459720
ethane;methyl 2-methyl-4-oct-1-ynylbenzoate
CID 144791153
methyl 4-butan-2-yl-2-methoxybenzoate
CID 123894176
methyl 2-chloro-5-(4-chlorobut-1-ynyl)benzoate
CID 170468240

Frequently Asked Questions

What is the IUPAC name of methyl 4-but-1-ynyl-2-methoxybenzoate?
The IUPAC name of methyl 4-but-1-ynyl-2-methoxybenzoate (CID 156878524) is methyl 4-but-1-ynyl-2-methoxybenzoate.
What is the SMILES notation for methyl 4-but-1-ynyl-2-methoxybenzoate?
The canonical SMILES for methyl 4-but-1-ynyl-2-methoxybenzoate is CCC#Cc1ccc(C(=O)OC)c(OC)c1.
What is the InChIKey of methyl 4-but-1-ynyl-2-methoxybenzoate?
The InChIKey is QBCWPUHQLHHJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-4-5-6-10-7-8-11(13(14)16-3)12(9-10)15-2/h7-9H,4H2,1-3H3.
What are the key properties of methyl 4-but-1-ynyl-2-methoxybenzoate?
methyl 4-but-1-ynyl-2-methoxybenzoate has a molecular weight of 218.25 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-but-1-ynyl-2-methoxybenzoate is sourced from PubChem (CID 156878524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).