dimethyl 2-(2-ethynylphenyl)propanedioate

C13H12O4 — CID 101493084

IUPACdimethyl 2-(2-ethynylphenyl)propanedioate
SMILESC#Cc1ccccc1C(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H12O4/c1-4-9-7-5-6-8-10(9)11(12(14)16-2)13(15)17-3/h1,5-8,11H,2-3H3
InChIKeyBOOZKQBTFZCXQM-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.10
Rot. Bonds3

About dimethyl 2-(2-ethynylphenyl)propanedioate

dimethyl 2-(2-ethynylphenyl)propanedioate (PubChem CID 101493084) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is dimethyl 2-(2-ethynylphenyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-ethynylphenyl)propanedioate
PubChem CID101493084
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Namedimethyl 2-(2-ethynylphenyl)propanedioate
SMILESC#Cc1ccccc1C(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H12O4/c1-4-9-7-5-6-8-10(9)11(12(14)16-2)13(15)17-3/h1,5-8,11H,2-3H3
InChIKeyBOOZKQBTFZCXQM-UHFFFAOYSA-N
XLogP1.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(2-chlorophenyl)propanedioate
CID 18710443
dimethyl 2-(2-methylphenyl)propanedioate
CID 11276084
dimethyl 2-(2-acetylphenyl)propanedioate
CID 102293568
1-ethynyl-2-(3-methoxybut-3-en-2-yl)benzene
CID 144572953
diethyl 2-(2-cyanophenyl)propanedioate
CID 13050091
methyl (2S)-2-amino-2-(2-cyanophenyl)acetate
CID 130692626
dimethyl 2-[2-(sulfonylamino)phenyl]propanedioate
CID 163216157
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
methyl 2-(2-hydroxyphenyl)-2-(prop-2-ynylamino)acetate
CID 116684991
diethyl 2-(2-hept-1-ynylphenyl)propanedioate
CID 11566127
1-(2-ethynylphenyl)hept-2-ynyl acetate
CID 135077235
methyl 2-hydroxy-2-[2-(2-hydroxypropan-2-yl)phenyl]acetate
CID 117108610

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-ethynylphenyl)propanedioate?
The IUPAC name of dimethyl 2-(2-ethynylphenyl)propanedioate (CID 101493084) is dimethyl 2-(2-ethynylphenyl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-ethynylphenyl)propanedioate?
The canonical SMILES for dimethyl 2-(2-ethynylphenyl)propanedioate is C#Cc1ccccc1C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-ethynylphenyl)propanedioate?
The InChIKey is BOOZKQBTFZCXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-4-9-7-5-6-8-10(9)11(12(14)16-2)13(15)17-3/h1,5-8,11H,2-3H3.
What are the key properties of dimethyl 2-(2-ethynylphenyl)propanedioate?
dimethyl 2-(2-ethynylphenyl)propanedioate has a molecular weight of 232.23 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-ethynylphenyl)propanedioate is sourced from PubChem (CID 101493084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).