methyl 3-(3,4-dimethylphenyl)prop-2-ynoate

C12H12O2 — CID 64534384

IUPACmethyl 3-(3,4-dimethylphenyl)prop-2-ynoate
SMILESCOC(=O)C#Cc1ccc(C)c(C)c1
InChIInChI=1S/C12H12O2/c1-9-4-5-11(8-10(9)2)6-7-12(13)14-3/h4-5,8H,1-3H3
InChIKeyXVNKFTKSJLIBOF-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.83
Rot. Bonds

About methyl 3-(3,4-dimethylphenyl)prop-2-ynoate

methyl 3-(3,4-dimethylphenyl)prop-2-ynoate (PubChem CID 64534384) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is methyl 3-(3,4-dimethylphenyl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethylphenyl)prop-2-ynoate
PubChem CID64534384
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Namemethyl 3-(3,4-dimethylphenyl)prop-2-ynoate
SMILESCOC(=O)C#Cc1ccc(C)c(C)c1
InChIInChI=1S/C12H12O2/c1-9-4-5-11(8-10(9)2)6-7-12(13)14-3/h4-5,8H,1-3H3
InChIKeyXVNKFTKSJLIBOF-UHFFFAOYSA-N
XLogP1.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethylphenyl)prop-2-ynoate?
The IUPAC name of methyl 3-(3,4-dimethylphenyl)prop-2-ynoate (CID 64534384) is methyl 3-(3,4-dimethylphenyl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(3,4-dimethylphenyl)prop-2-ynoate?
The canonical SMILES for methyl 3-(3,4-dimethylphenyl)prop-2-ynoate is COC(=O)C#Cc1ccc(C)c(C)c1.
What is the InChIKey of methyl 3-(3,4-dimethylphenyl)prop-2-ynoate?
The InChIKey is XVNKFTKSJLIBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-9-4-5-11(8-10(9)2)6-7-12(13)14-3/h4-5,8H,1-3H3.
What are the key properties of methyl 3-(3,4-dimethylphenyl)prop-2-ynoate?
methyl 3-(3,4-dimethylphenyl)prop-2-ynoate has a molecular weight of 188.23 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethylphenyl)prop-2-ynoate is sourced from PubChem (CID 64534384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).