2-(3-pentylphenyl)acetic acid

C13H18O2 — CID 24749700

IUPAC2-(3-pentylphenyl)acetic acid
SMILESCCCCCc1cccc(CC(=O)O)c1
InChIInChI=1S/C13H18O2/c1-2-3-4-6-11-7-5-8-12(9-11)10-13(14)15/h5,7-9H,2-4,6,10H2,1H3,(H,14,15)
InChIKeyPEGQOIGYZLJMIB-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.05
Rot. Bonds6

About 2-(3-pentylphenyl)acetic acid

2-(3-pentylphenyl)acetic acid (PubChem CID 24749700) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-(3-pentylphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-pentylphenyl)acetic acid
PubChem CID24749700
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-(3-pentylphenyl)acetic acid
SMILESCCCCCc1cccc(CC(=O)O)c1
InChIInChI=1S/C13H18O2/c1-2-3-4-6-11-7-5-8-12(9-11)10-13(14)15/h5,7-9H,2-4,6,10H2,1H3,(H,14,15)
InChIKeyPEGQOIGYZLJMIB-UHFFFAOYSA-N
XLogP3.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-pentylphenyl)acetic acid?
The IUPAC name of 2-(3-pentylphenyl)acetic acid (CID 24749700) is 2-(3-pentylphenyl)acetic acid.
What is the SMILES notation for 2-(3-pentylphenyl)acetic acid?
The canonical SMILES for 2-(3-pentylphenyl)acetic acid is CCCCCc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-(3-pentylphenyl)acetic acid?
The InChIKey is PEGQOIGYZLJMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-2-3-4-6-11-7-5-8-12(9-11)10-13(14)15/h5,7-9H,2-4,6,10H2,1H3,(H,14,15).
What are the key properties of 2-(3-pentylphenyl)acetic acid?
2-(3-pentylphenyl)acetic acid has a molecular weight of 206.28 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pentylphenyl)acetic acid is sourced from PubChem (CID 24749700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).