methyl 4-ethynyl-3-formylbenzoate

C11H8O3 — CID 178201650

IUPACmethyl 4-ethynyl-3-formylbenzoate
SMILESC#Cc1ccc(C(=O)OC)cc1C=O
InChIInChI=1S/C11H8O3/c1-3-8-4-5-9(11(13)14-2)6-10(8)7-12/h1,4-7H,2H3
InChIKeyRZYZPEOBOXZQPV-UHFFFAOYSA-N
MW188.18 g/mol
LogP1.27
Rot. Bonds2

About methyl 4-ethynyl-3-formylbenzoate

methyl 4-ethynyl-3-formylbenzoate (PubChem CID 178201650) has the molecular formula C11H8O3 and a molecular weight of 188.18 g/mol. Its IUPAC name is methyl 4-ethynyl-3-formylbenzoate.

Molecular Properties

Compound Namemethyl 4-ethynyl-3-formylbenzoate
PubChem CID178201650
Molecular FormulaC11H8O3
Molecular Weight188.18 g/mol
Exact Mass188.05
IUPAC Namemethyl 4-ethynyl-3-formylbenzoate
SMILESC#Cc1ccc(C(=O)OC)cc1C=O
InChIInChI=1S/C11H8O3/c1-3-8-4-5-9(11(13)14-2)6-10(8)7-12/h1,4-7H,2H3
InChIKeyRZYZPEOBOXZQPV-UHFFFAOYSA-N
XLogP1.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-ethyl-3-formylbenzoate
CID 91332052
methyl 3-formyl-4-(4-methylphenyl)benzoate
CID 156580319
methyl 3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142525365
methyl 4-formyl-3-iodobenzoate
CID 131403378
methyl 3-(bromomethyl)-4-formylbenzoate
CID 88552817
methyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
CID 136794481
methyl 3-(2-ethynylphenyl)benzoate
CID 175646821
methyl 4-ethynylbenzoate
CID 640163
methyl 3-formyl-4-[3-(hydroxymethyl)-5-methoxycarbonylphenyl]benzoate
CID 132602241
methyl 3-formyl-4,5-dihydroxybenzoate
CID 163300874
methyl 3-formyl-1-propan-2-ylindole-5-carboxylate
CID 90356150
sodium;3-formyl-4-propan-2-yloxybenzoic acid;methyl 3-formyl-4-propan-2-yloxybenzoate;hydroxide
CID 159706911

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethynyl-3-formylbenzoate?
The IUPAC name of methyl 4-ethynyl-3-formylbenzoate (CID 178201650) is methyl 4-ethynyl-3-formylbenzoate.
What is the SMILES notation for methyl 4-ethynyl-3-formylbenzoate?
The canonical SMILES for methyl 4-ethynyl-3-formylbenzoate is C#Cc1ccc(C(=O)OC)cc1C=O.
What is the InChIKey of methyl 4-ethynyl-3-formylbenzoate?
The InChIKey is RZYZPEOBOXZQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O3/c1-3-8-4-5-9(11(13)14-2)6-10(8)7-12/h1,4-7H,2H3.
What are the key properties of methyl 4-ethynyl-3-formylbenzoate?
methyl 4-ethynyl-3-formylbenzoate has a molecular weight of 188.18 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethynyl-3-formylbenzoate is sourced from PubChem (CID 178201650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).