3-[4-(4-heptylphenyl)phenyl]propanoic acid

C22H28O2 — CID 21182264

IUPAC3-[4-(4-heptylphenyl)phenyl]propanoic acid
SMILESCCCCCCCc1ccc(-c2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C22H28O2/c1-2-3-4-5-6-7-18-8-13-20(14-9-18)21-15-10-19(11-16-21)12-17-22(23)24/h8-11,13-16H,2-7,12,17H2,1H3,(H,23,24)
InChIKeyOFUJQNIYHRBBFU-UHFFFAOYSA-N
MW324.46 g/mol
LogP5.88
Rot. Bonds10

About 3-[4-(4-heptylphenyl)phenyl]propanoic acid

3-[4-(4-heptylphenyl)phenyl]propanoic acid (PubChem CID 21182264) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is 3-[4-(4-heptylphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-heptylphenyl)phenyl]propanoic acid
PubChem CID21182264
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name3-[4-(4-heptylphenyl)phenyl]propanoic acid
SMILESCCCCCCCc1ccc(-c2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C22H28O2/c1-2-3-4-5-6-7-18-8-13-20(14-9-18)21-15-10-19(11-16-21)12-17-22(23)24/h8-11,13-16H,2-7,12,17H2,1H3,(H,23,24)
InChIKeyOFUJQNIYHRBBFU-UHFFFAOYSA-N
XLogP5.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.88
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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Related Compounds

1-octyl-4-(4-octylphenyl)benzene
CID 22766415
4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-(4-hexylphenyl)butan-2-one
CID 67820742
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
1-pentadecyl-4-phenylbenzene
CID 57166115
4-[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl]butanoic acid
CID 70191963
[4-(4-nonylphenyl)phenyl] hydrogen carbonate
CID 67830948
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
3-(4-nonylphenyl)sulfanylpropanoic acid
CID 71334384
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
bis[4-(4-dodecylphenyl)phenyl] carbonate
CID 141076515
1-[4-(4-heptylphenyl)phenyl]propane-1,2-dione
CID 20673138

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-heptylphenyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(4-heptylphenyl)phenyl]propanoic acid (CID 21182264) is 3-[4-(4-heptylphenyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(4-heptylphenyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(4-heptylphenyl)phenyl]propanoic acid is CCCCCCCc1ccc(-c2ccc(CCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-(4-heptylphenyl)phenyl]propanoic acid?
The InChIKey is OFUJQNIYHRBBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2/c1-2-3-4-5-6-7-18-8-13-20(14-9-18)21-15-10-19(11-16-21)12-17-22(23)24/h8-11,13-16H,2-7,12,17H2,1H3,(H,23,24).
What are the key properties of 3-[4-(4-heptylphenyl)phenyl]propanoic acid?
3-[4-(4-heptylphenyl)phenyl]propanoic acid has a molecular weight of 324.46 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-heptylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 21182264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).