2-[2-(4-methylphenyl)ethyl]pent-4-ynoic acid

C14H16O2 — CID 82363331

IUPAC2-[2-(4-methylphenyl)ethyl]pent-4-ynoic acid
SMILESC#CCC(CCc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C14H16O2/c1-3-4-13(14(15)16)10-9-12-7-5-11(2)6-8-12/h1,5-8,13H,4,9-10H2,2H3,(H,15,16)
InChIKeyLICUPHHADJOKNU-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.65
Rot. Bonds5

About 2-[2-(4-methylphenyl)ethyl]pent-4-ynoic acid

2-[2-(4-methylphenyl)ethyl]pent-4-ynoic acid (PubChem CID 82363331) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)ethyl]pent-4-ynoic acid.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)ethyl]pent-4-ynoic acid
PubChem CID82363331
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name2-[2-(4-methylphenyl)ethyl]pent-4-ynoic acid
SMILESC#CCC(CCc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C14H16O2/c1-3-4-13(14(15)16)10-9-12-7-5-11(2)6-8-12/h1,5-8,13H,4,9-10H2,2H3,(H,15,16)
InChIKeyLICUPHHADJOKNU-UHFFFAOYSA-N
XLogP2.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[2-(4-methylphenyl)ethyl]pent-4-ynoic acid 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

2-[(4-methylphenyl)methyl]hex-5-ynoic acid
CID 79419258
(3S)-3-amino-5-(4-methylphenyl)pentanoic acid
CID 174696804
2-ethyl-7-(4-methylphenyl)heptanoic acid
CID 67371360
2-(2-aminoethyl)-3-methyl-5-(4-methylphenyl)pentanoic acid;ethane
CID 143015850
(2S,3R)-2-hydroxy-3-[3-(4-methylphenyl)propyl]butanedioic acid
CID 58223580
2-ethyl-4-phenylbutanoic acid;hydrochloride
CID 174946521
2-(iodomethyl)-3-(4-methylphenyl)propanoic acid
CID 11779777
5-hydroxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 79419105
(2R)-2-(4-methylphenyl)-4-phenylbutanoic acid
CID 94724465
(2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid
CID 70074227
6,6-dimethyl-2-[(4-methylphenyl)methyl]hept-4-ynoic acid
CID 114190057
(2S)-2-(hydroxymethyl)-4-phenylbutanoic acid
CID 124707867

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)ethyl]pent-4-ynoic acid?
The IUPAC name of 2-[2-(4-methylphenyl)ethyl]pent-4-ynoic acid (CID 82363331) is 2-[2-(4-methylphenyl)ethyl]pent-4-ynoic acid.
What is the SMILES notation for 2-[2-(4-methylphenyl)ethyl]pent-4-ynoic acid?
The canonical SMILES for 2-[2-(4-methylphenyl)ethyl]pent-4-ynoic acid is C#CCC(CCc1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2-[2-(4-methylphenyl)ethyl]pent-4-ynoic acid?
The InChIKey is LICUPHHADJOKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-3-4-13(14(15)16)10-9-12-7-5-11(2)6-8-12/h1,5-8,13H,4,9-10H2,2H3,(H,15,16).
What are the key properties of 2-[2-(4-methylphenyl)ethyl]pent-4-ynoic acid?
2-[2-(4-methylphenyl)ethyl]pent-4-ynoic acid has a molecular weight of 216.28 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)ethyl]pent-4-ynoic acid is sourced from PubChem (CID 82363331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).