3-[4-(4-carboxybutyl)phenyl]hexanoic acid

C17H24O4 — CID 139936644

IUPAC3-[4-(4-carboxybutyl)phenyl]hexanoic acid
SMILESCCCC(CC(=O)O)c1ccc(CCCCC(=O)O)cc1
InChIInChI=1S/C17H24O4/c1-2-5-15(12-17(20)21)14-10-8-13(9-11-14)6-3-4-7-16(18)19/h8-11,15H,2-7,12H2,1H3,(H,18,19)(H,20,21)
InChIKeyWXRVWQSHBFKFSE-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.84
Rot. Bonds10

About 3-[4-(4-carboxybutyl)phenyl]hexanoic acid

3-[4-(4-carboxybutyl)phenyl]hexanoic acid (PubChem CID 139936644) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[4-(4-carboxybutyl)phenyl]hexanoic acid.

Molecular Properties

Compound Name3-[4-(4-carboxybutyl)phenyl]hexanoic acid
PubChem CID139936644
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name3-[4-(4-carboxybutyl)phenyl]hexanoic acid
SMILESCCCC(CC(=O)O)c1ccc(CCCCC(=O)O)cc1
InChIInChI=1S/C17H24O4/c1-2-5-15(12-17(20)21)14-10-8-13(9-11-14)6-3-4-7-16(18)19/h8-11,15H,2-7,12H2,1H3,(H,18,19)(H,20,21)
InChIKeyWXRVWQSHBFKFSE-UHFFFAOYSA-N
XLogP3.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.84
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

3-(4-methylphenyl)hexanoic acid
CID 23456891
(5R)-5-(4-butylphenyl)-5-hydroxypentanoic acid
CID 28931398
4-(1-carboxypentan-2-yl)benzoic acid
CID 83959455
2-(4-nonylphenyl)octanedioic acid
CID 139433835
5-hydroxy-5-(4-propylphenyl)pentanoic acid
CID 43117855
10-(4-methylphenyl)decanoic acid
CID 54262490
4-[4-(4-hydroxyphenyl)heptyl]phenol
CID 54154884
6-(2-methylsulfanyl-4-nonylphenyl)hexanoic acid
CID 70413182
(3R)-3,5-diphenylpentanoic acid
CID 821797
6-[4-[3-methyl-4-(2-methyl-5-oxo-10-phenyldec-1-en-4-yl)phenyl]phenyl]nonanoic acid
CID 91540744
8-(4-hydroxyphenyl)octadecanoic acid
CID 101311385
6-(4-heptylphenoxy)heptanoic acid
CID 22902780

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-carboxybutyl)phenyl]hexanoic acid?
The IUPAC name of 3-[4-(4-carboxybutyl)phenyl]hexanoic acid (CID 139936644) is 3-[4-(4-carboxybutyl)phenyl]hexanoic acid.
What is the SMILES notation for 3-[4-(4-carboxybutyl)phenyl]hexanoic acid?
The canonical SMILES for 3-[4-(4-carboxybutyl)phenyl]hexanoic acid is CCCC(CC(=O)O)c1ccc(CCCCC(=O)O)cc1.
What is the InChIKey of 3-[4-(4-carboxybutyl)phenyl]hexanoic acid?
The InChIKey is WXRVWQSHBFKFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-2-5-15(12-17(20)21)14-10-8-13(9-11-14)6-3-4-7-16(18)19/h8-11,15H,2-7,12H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[4-(4-carboxybutyl)phenyl]hexanoic acid?
3-[4-(4-carboxybutyl)phenyl]hexanoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-carboxybutyl)phenyl]hexanoic acid is sourced from PubChem (CID 139936644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).