6-(2-methylphenyl)hex-2-ynoic acid

C13H14O2 — CID 118039805

IUPAC6-(2-methylphenyl)hex-2-ynoic acid
SMILESCc1ccccc1CCCC#CC(=O)O
InChIInChI=1S/C13H14O2/c1-11-7-5-6-9-12(11)8-3-2-4-10-13(14)15/h5-7,9H,2-3,8H2,1H3,(H,14,15)
InChIKeyRQNAWGBILVVIJZ-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.41
Rot. Bonds3

About 6-(2-methylphenyl)hex-2-ynoic acid

6-(2-methylphenyl)hex-2-ynoic acid (PubChem CID 118039805) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 6-(2-methylphenyl)hex-2-ynoic acid.

Molecular Properties

Compound Name6-(2-methylphenyl)hex-2-ynoic acid
PubChem CID118039805
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name6-(2-methylphenyl)hex-2-ynoic acid
SMILESCc1ccccc1CCCC#CC(=O)O
InChIInChI=1S/C13H14O2/c1-11-7-5-6-9-12(11)8-3-2-4-10-13(14)15/h5-7,9H,2-3,8H2,1H3,(H,14,15)
InChIKeyRQNAWGBILVVIJZ-UHFFFAOYSA-N
XLogP2.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylphenyl)butanamide
CID 22103596
1-methyl-2-[18-(2-methylphenyl)octadecyl]benzene
CID 22919877
3-(2-methylphenyl)propyl hydrogen carbonate
CID 150352132
2-(2-methylphenyl)acetic acid
CID 67440217
1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
N-methyl-4-(2-methylphenyl)butanamide
CID 67667120
ethyl 7-(2-iodophenyl)-2-oxohept-3-ynoate
CID 58164817
4-(2-methylphenyl)butyl acetate
CID 145430143
1-methyl-2-pentylbenzene
CID 524553
acetic acid;1-ethyl-2-methylbenzene
CID 67948051
1-butyl-2-methylbenzene;ethane;propane
CID 142102479
2-amino-2-(hydroxymethyl)-5-(2-methylphenyl)pentanoic acid
CID 143046160

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylphenyl)hex-2-ynoic acid?
The IUPAC name of 6-(2-methylphenyl)hex-2-ynoic acid (CID 118039805) is 6-(2-methylphenyl)hex-2-ynoic acid.
What is the SMILES notation for 6-(2-methylphenyl)hex-2-ynoic acid?
The canonical SMILES for 6-(2-methylphenyl)hex-2-ynoic acid is Cc1ccccc1CCCC#CC(=O)O.
What is the InChIKey of 6-(2-methylphenyl)hex-2-ynoic acid?
The InChIKey is RQNAWGBILVVIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-11-7-5-6-9-12(11)8-3-2-4-10-13(14)15/h5-7,9H,2-3,8H2,1H3,(H,14,15).
What are the key properties of 6-(2-methylphenyl)hex-2-ynoic acid?
6-(2-methylphenyl)hex-2-ynoic acid has a molecular weight of 202.25 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylphenyl)hex-2-ynoic acid is sourced from PubChem (CID 118039805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).