ethynyl 2-methyl-2-(3-methylphenyl)propanoate

C13H14O2 — CID 20820081

IUPACethynyl 2-methyl-2-(3-methylphenyl)propanoate
SMILESC#COC(=O)C(C)(C)c1cccc(C)c1
InChIInChI=1S/C13H14O2/c1-5-15-12(14)13(3,4)11-8-6-7-10(2)9-11/h1,6-9H,2-4H3
InChIKeyLLLZGSNDQXHIIQ-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.41
Rot. Bonds2

About ethynyl 2-methyl-2-(3-methylphenyl)propanoate

ethynyl 2-methyl-2-(3-methylphenyl)propanoate (PubChem CID 20820081) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is ethynyl 2-methyl-2-(3-methylphenyl)propanoate.

Molecular Properties

Compound Nameethynyl 2-methyl-2-(3-methylphenyl)propanoate
PubChem CID20820081
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Nameethynyl 2-methyl-2-(3-methylphenyl)propanoate
SMILESC#COC(=O)C(C)(C)c1cccc(C)c1
InChIInChI=1S/C13H14O2/c1-5-15-12(14)13(3,4)11-8-6-7-10(2)9-11/h1,6-9H,2-4H3
InChIKeyLLLZGSNDQXHIIQ-UHFFFAOYSA-N
XLogP2.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethynyl 2-methyl-2-(3-methylphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-2-hydroxy-2-(3-methylphenyl)propanoate
CID 56926601
methyl 2-bromo-2-(3-methylphenyl)propanoate
CID 146186295
[3-acetyloxy-2,3-bis(3-methylphenyl)butan-2-yl] acetate
CID 139891616
methyl 2,2-dimethoxy-2-(3-methylphenyl)acetate
CID 59382405
methyl 4-[2-methyl-2-(3-methylphenyl)propanoyl]benzoate
CID 175175278
ethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate
CID 171079377
3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid
CID 116989106
ethyl 3-cyano-2-methyl-2-(3-methylphenyl)propanoate
CID 117049503
methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate
CID 171077022
ethyl 2-(ethylamino)-2-(3-methylphenyl)propanoate
CID 61309873
N',2,7,7-tetramethyl-2-(3-methylphenyl)non-8-ynehydrazide
CID 171078875
N-[3-methyl-3-(3-methylphenyl)but-1-en-2-yl]methanimine
CID 142912159

Frequently Asked Questions

What is the IUPAC name of ethynyl 2-methyl-2-(3-methylphenyl)propanoate?
The IUPAC name of ethynyl 2-methyl-2-(3-methylphenyl)propanoate (CID 20820081) is ethynyl 2-methyl-2-(3-methylphenyl)propanoate.
What is the SMILES notation for ethynyl 2-methyl-2-(3-methylphenyl)propanoate?
The canonical SMILES for ethynyl 2-methyl-2-(3-methylphenyl)propanoate is C#COC(=O)C(C)(C)c1cccc(C)c1.
What is the InChIKey of ethynyl 2-methyl-2-(3-methylphenyl)propanoate?
The InChIKey is LLLZGSNDQXHIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-5-15-12(14)13(3,4)11-8-6-7-10(2)9-11/h1,6-9H,2-4H3.
What are the key properties of ethynyl 2-methyl-2-(3-methylphenyl)propanoate?
ethynyl 2-methyl-2-(3-methylphenyl)propanoate has a molecular weight of 202.25 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethynyl 2-methyl-2-(3-methylphenyl)propanoate is sourced from PubChem (CID 20820081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).