methyl 4-(2-methylphenyl)but-2-ynoate

C12H12O2 — CID 64533986

IUPACmethyl 4-(2-methylphenyl)but-2-ynoate
SMILESCOC(=O)C#CCc1ccccc1C
InChIInChI=1S/C12H12O2/c1-10-6-3-4-7-11(10)8-5-9-12(13)14-2/h3-4,6-7H,8H2,1-2H3
InChIKeyFOFMLWDZOYLCSL-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.71
Rot. Bonds1

About methyl 4-(2-methylphenyl)but-2-ynoate

methyl 4-(2-methylphenyl)but-2-ynoate (PubChem CID 64533986) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is methyl 4-(2-methylphenyl)but-2-ynoate.

Molecular Properties

Compound Namemethyl 4-(2-methylphenyl)but-2-ynoate
PubChem CID64533986
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Namemethyl 4-(2-methylphenyl)but-2-ynoate
SMILESCOC(=O)C#CCc1ccccc1C
InChIInChI=1S/C12H12O2/c1-10-6-3-4-7-11(10)8-5-9-12(13)14-2/h3-4,6-7H,8H2,1-2H3
InChIKeyFOFMLWDZOYLCSL-UHFFFAOYSA-N
XLogP1.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189
methyl 4-hydroxy-4-(2-methylphenyl)but-2-ynoate
CID 86096725
2-(2-methylphenyl)acetic acid
CID 67440217
2-(2-methylphenyl)-N-[2-(2-methylphenyl)acetyl]acetamide
CID 140983476
methyl 2-[2-(2-methylphenyl)ethyl]benzoate
CID 118040129
methyl 3-[(2-methylphenyl)methyl]but-3-enoate
CID 117268934
(2-methylphenyl)methyl prop-2-ynoate
CID 175312012
1,2-bis(2-methylphenyl)ethanone
CID 11345119
2-methoxy-N-methyl-3-(2-methylphenyl)propanamide
CID 141325108
acetic acid;ethane;formaldehyde;methyl acetate;(2-methylphenyl)methanol
CID 142603092
6-(2-methylphenyl)hex-2-ynoic acid
CID 118039805
methyl 2-imino-3-(2-methylphenyl)propanoate
CID 142044650

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methylphenyl)but-2-ynoate?
The IUPAC name of methyl 4-(2-methylphenyl)but-2-ynoate (CID 64533986) is methyl 4-(2-methylphenyl)but-2-ynoate.
What is the SMILES notation for methyl 4-(2-methylphenyl)but-2-ynoate?
The canonical SMILES for methyl 4-(2-methylphenyl)but-2-ynoate is COC(=O)C#CCc1ccccc1C.
What is the InChIKey of methyl 4-(2-methylphenyl)but-2-ynoate?
The InChIKey is FOFMLWDZOYLCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-10-6-3-4-7-11(10)8-5-9-12(13)14-2/h3-4,6-7H,8H2,1-2H3.
What are the key properties of methyl 4-(2-methylphenyl)but-2-ynoate?
methyl 4-(2-methylphenyl)but-2-ynoate has a molecular weight of 188.23 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methylphenyl)but-2-ynoate is sourced from PubChem (CID 64533986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).