3-(2-methylphenyl)prop-2-ynoic acid

C10H8O2 — CID 12754024

IUPAC3-(2-methylphenyl)prop-2-ynoic acid
SMILESCc1ccccc1C#CC(=O)O
InChIInChI=1S/C10H8O2/c1-8-4-2-3-5-9(8)6-7-10(11)12/h2-5H,1H3,(H,11,12)
InChIKeyVRKGBSGNFQZBLU-UHFFFAOYSA-N
MW160.17 g/mol
LogP1.43
Rot. Bonds

About 3-(2-methylphenyl)prop-2-ynoic acid

3-(2-methylphenyl)prop-2-ynoic acid (PubChem CID 12754024) has the molecular formula C10H8O2 and a molecular weight of 160.17 g/mol. Its IUPAC name is 3-(2-methylphenyl)prop-2-ynoic acid.

Molecular Properties

Compound Name3-(2-methylphenyl)prop-2-ynoic acid
PubChem CID12754024
Molecular FormulaC10H8O2
Molecular Weight160.17 g/mol
Exact Mass160.05
IUPAC Name3-(2-methylphenyl)prop-2-ynoic acid
SMILESCc1ccccc1C#CC(=O)O
InChIInChI=1S/C10H8O2/c1-8-4-2-3-5-9(8)6-7-10(11)12/h2-5H,1H3,(H,11,12)
InChIKeyVRKGBSGNFQZBLU-UHFFFAOYSA-N
XLogP1.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-(2-methylphenyl)prop-2-ynoic acid?
The IUPAC name of 3-(2-methylphenyl)prop-2-ynoic acid (CID 12754024) is 3-(2-methylphenyl)prop-2-ynoic acid.
What is the SMILES notation for 3-(2-methylphenyl)prop-2-ynoic acid?
The canonical SMILES for 3-(2-methylphenyl)prop-2-ynoic acid is Cc1ccccc1C#CC(=O)O.
What is the InChIKey of 3-(2-methylphenyl)prop-2-ynoic acid?
The InChIKey is VRKGBSGNFQZBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2/c1-8-4-2-3-5-9(8)6-7-10(11)12/h2-5H,1H3,(H,11,12).
What are the key properties of 3-(2-methylphenyl)prop-2-ynoic acid?
3-(2-methylphenyl)prop-2-ynoic acid has a molecular weight of 160.17 g/mol, XLogP of 1.43, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)prop-2-ynoic acid is sourced from PubChem (CID 12754024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).