2-[2-(4-carboxybutyl)phenyl]pentanoic acid

C16H22O4 — CID 139936646

IUPAC2-[2-(4-carboxybutyl)phenyl]pentanoic acid
SMILESCCCC(C(=O)O)c1ccccc1CCCCC(=O)O
InChIInChI=1S/C16H22O4/c1-2-7-14(16(19)20)13-10-5-3-8-12(13)9-4-6-11-15(17)18/h3,5,8,10,14H,2,4,6-7,9,11H2,1H3,(H,17,18)(H,19,20)
InChIKeyINZYKEBYJYVHBB-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.45
Rot. Bonds9

About 2-[2-(4-carboxybutyl)phenyl]pentanoic acid

2-[2-(4-carboxybutyl)phenyl]pentanoic acid (PubChem CID 139936646) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[2-(4-carboxybutyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name2-[2-(4-carboxybutyl)phenyl]pentanoic acid
PubChem CID139936646
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-[2-(4-carboxybutyl)phenyl]pentanoic acid
SMILESCCCC(C(=O)O)c1ccccc1CCCCC(=O)O
InChIInChI=1S/C16H22O4/c1-2-7-14(16(19)20)13-10-5-3-8-12(13)9-4-6-11-15(17)18/h3,5,8,10,14H,2,4,6-7,9,11H2,1H3,(H,17,18)(H,19,20)
InChIKeyINZYKEBYJYVHBB-UHFFFAOYSA-N
XLogP3.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-propan-2-ylphenyl)butanoic acid
CID 58591852
3-(2-carboxyethylsulfanyl)-3-(2-dodecylphenyl)-2-hydroxypropanoic acid
CID 15617473
2-(2-methylphenyl)hexanedioic acid
CID 135381848
2-(2-phenylphenyl)pentanoic acid
CID 67565626
2-(1-carboxybutyl)benzoic acid
CID 51041232
5-[2-(8-phenyloctyl)phenyl]nonanedioic acid
CID 57285894
10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid
CID 152622243
10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid
CID 151550347
16-(2-hydroxyphenyl)hexadecanoic acid
CID 118366934
2-(carboxymethylsulfanyl)-2-(2-octylphenyl)acetic acid
CID 19817968
2-[2-(2-carboxyethyl)phenyl]propanoic acid
CID 18790695
2-[2-(1-carboxy-5-methylhexyl)-3-heptylphenyl]-6-methylheptanoic acid
CID 151851049

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-carboxybutyl)phenyl]pentanoic acid?
The IUPAC name of 2-[2-(4-carboxybutyl)phenyl]pentanoic acid (CID 139936646) is 2-[2-(4-carboxybutyl)phenyl]pentanoic acid.
What is the SMILES notation for 2-[2-(4-carboxybutyl)phenyl]pentanoic acid?
The canonical SMILES for 2-[2-(4-carboxybutyl)phenyl]pentanoic acid is CCCC(C(=O)O)c1ccccc1CCCCC(=O)O.
What is the InChIKey of 2-[2-(4-carboxybutyl)phenyl]pentanoic acid?
The InChIKey is INZYKEBYJYVHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-2-7-14(16(19)20)13-10-5-3-8-12(13)9-4-6-11-15(17)18/h3,5,8,10,14H,2,4,6-7,9,11H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[2-(4-carboxybutyl)phenyl]pentanoic acid?
2-[2-(4-carboxybutyl)phenyl]pentanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-carboxybutyl)phenyl]pentanoic acid is sourced from PubChem (CID 139936646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).