methyl 2-ethynyl-3,4,6-trimethoxybenzoate

C13H14O5 — CID 177436955

IUPACmethyl 2-ethynyl-3,4,6-trimethoxybenzoate
SMILESC#Cc1c(OC)c(OC)cc(OC)c1C(=O)OC
InChIInChI=1S/C13H14O5/c1-6-8-11(13(14)18-5)9(15-2)7-10(16-3)12(8)17-4/h1,7H,2-5H3
InChIKeyVWNGAIGSONNCQS-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.48
Rot. Bonds4

About methyl 2-ethynyl-3,4,6-trimethoxybenzoate

methyl 2-ethynyl-3,4,6-trimethoxybenzoate (PubChem CID 177436955) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 2-ethynyl-3,4,6-trimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-ethynyl-3,4,6-trimethoxybenzoate
PubChem CID177436955
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namemethyl 2-ethynyl-3,4,6-trimethoxybenzoate
SMILESC#Cc1c(OC)c(OC)cc(OC)c1C(=O)OC
InChIInChI=1S/C13H14O5/c1-6-8-11(13(14)18-5)9(15-2)7-10(16-3)12(8)17-4/h1,7H,2-5H3
InChIKeyVWNGAIGSONNCQS-UHFFFAOYSA-N
XLogP1.48
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethynyl-3,4,6-trimethoxybenzoate?
The IUPAC name of methyl 2-ethynyl-3,4,6-trimethoxybenzoate (CID 177436955) is methyl 2-ethynyl-3,4,6-trimethoxybenzoate.
What is the SMILES notation for methyl 2-ethynyl-3,4,6-trimethoxybenzoate?
The canonical SMILES for methyl 2-ethynyl-3,4,6-trimethoxybenzoate is C#Cc1c(OC)c(OC)cc(OC)c1C(=O)OC.
What is the InChIKey of methyl 2-ethynyl-3,4,6-trimethoxybenzoate?
The InChIKey is VWNGAIGSONNCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-6-8-11(13(14)18-5)9(15-2)7-10(16-3)12(8)17-4/h1,7H,2-5H3.
What are the key properties of methyl 2-ethynyl-3,4,6-trimethoxybenzoate?
methyl 2-ethynyl-3,4,6-trimethoxybenzoate has a molecular weight of 250.25 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethynyl-3,4,6-trimethoxybenzoate is sourced from PubChem (CID 177436955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).