methyl 4-ethynyl-2-methylbenzoate

C11H10O2 — CID 22125950

IUPACmethyl 4-ethynyl-2-methylbenzoate
SMILESC#Cc1ccc(C(=O)OC)c(C)c1
InChIInChI=1S/C11H10O2/c1-4-9-5-6-10(8(2)7-9)11(12)13-3/h1,5-7H,2-3H3
InChIKeyGDVIKCGHJKZADO-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.76
Rot. Bonds1

About methyl 4-ethynyl-2-methylbenzoate

methyl 4-ethynyl-2-methylbenzoate (PubChem CID 22125950) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is methyl 4-ethynyl-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-ethynyl-2-methylbenzoate
PubChem CID22125950
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Namemethyl 4-ethynyl-2-methylbenzoate
SMILESC#Cc1ccc(C(=O)OC)c(C)c1
InChIInChI=1S/C11H10O2/c1-4-9-5-6-10(8(2)7-9)11(12)13-3/h1,5-7H,2-3H3
InChIKeyGDVIKCGHJKZADO-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-ethynyl-2-methylbenzoate
CID 86730029
methyl 2-chloro-5-ethynylbenzoate
CID 86595910
1-(4-ethynyl-2-methylphenyl)ethanone
CID 21062242
lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate
CID 158915080
methyl 4-ethynylbenzoate
CID 640163
methyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate
CID 171396461
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
(4-ethynyl-2-methylphenyl)-pyrrolidin-1-ylmethanone
CID 87085173
ethane;methyl 2-methyl-4-oct-1-ynylbenzoate
CID 144791153
methyl 5-ethynyl-2-methylpyridine-3-carboxylate
CID 129138244
methyl 5-ethynyl-2,3-difluorobenzoate
CID 167715251

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethynyl-2-methylbenzoate?
The IUPAC name of methyl 4-ethynyl-2-methylbenzoate (CID 22125950) is methyl 4-ethynyl-2-methylbenzoate.
What is the SMILES notation for methyl 4-ethynyl-2-methylbenzoate?
The canonical SMILES for methyl 4-ethynyl-2-methylbenzoate is C#Cc1ccc(C(=O)OC)c(C)c1.
What is the InChIKey of methyl 4-ethynyl-2-methylbenzoate?
The InChIKey is GDVIKCGHJKZADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2/c1-4-9-5-6-10(8(2)7-9)11(12)13-3/h1,5-7H,2-3H3.
What are the key properties of methyl 4-ethynyl-2-methylbenzoate?
methyl 4-ethynyl-2-methylbenzoate has a molecular weight of 174.20 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethynyl-2-methylbenzoate is sourced from PubChem (CID 22125950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).