2-(4-formylphenyl)octanoic acid

C15H20O3 — CID 141188733

IUPAC2-(4-formylphenyl)octanoic acid
SMILESCCCCCCC(C(=O)O)c1ccc(C=O)cc1
InChIInChI=1S/C15H20O3/c1-2-3-4-5-6-14(15(17)18)13-9-7-12(11-16)8-10-13/h7-11,14H,2-6H2,1H3,(H,17,18)
InChIKeyOIDJWAYAQDQKCD-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.64
Rot. Bonds8

About 2-(4-formylphenyl)octanoic acid

2-(4-formylphenyl)octanoic acid (PubChem CID 141188733) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-(4-formylphenyl)octanoic acid.

Molecular Properties

Compound Name2-(4-formylphenyl)octanoic acid
PubChem CID141188733
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-(4-formylphenyl)octanoic acid
SMILESCCCCCCC(C(=O)O)c1ccc(C=O)cc1
InChIInChI=1S/C15H20O3/c1-2-3-4-5-6-14(15(17)18)13-9-7-12(11-16)8-10-13/h7-11,14H,2-6H2,1H3,(H,17,18)
InChIKeyOIDJWAYAQDQKCD-UHFFFAOYSA-N
XLogP3.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)nonanoic acid
CID 79434490
2-(4-fluorophenyl)heptanoic acid
CID 79435490
4-(1-hydroxyhexyl)benzaldehyde
CID 22246899
10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
4-dodecan-3-ylbenzaldehyde
CID 57123935
(Z)-2-(4-phenylphenyl)octadec-9-enoic acid
CID 163591600
2-(4-nitrophenyl)heptanoic acid
CID 18177956
2-[4-[(E)-2-[3,5-di(decanoyloxy)phenyl]ethenyl]phenyl]decanoic acid
CID 175007631
2-(4-nonylphenyl)octanedioic acid
CID 139433835
4-dodec-1-en-3-ylbenzaldehyde
CID 142770295
2-[4-(1-amino-1-oxooctadecan-2-yl)phenyl]octadecanamide
CID 18459559
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-phenyloctadecanoic acid
CID 68846606

Frequently Asked Questions

What is the IUPAC name of 2-(4-formylphenyl)octanoic acid?
The IUPAC name of 2-(4-formylphenyl)octanoic acid (CID 141188733) is 2-(4-formylphenyl)octanoic acid.
What is the SMILES notation for 2-(4-formylphenyl)octanoic acid?
The canonical SMILES for 2-(4-formylphenyl)octanoic acid is CCCCCCC(C(=O)O)c1ccc(C=O)cc1.
What is the InChIKey of 2-(4-formylphenyl)octanoic acid?
The InChIKey is OIDJWAYAQDQKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-2-3-4-5-6-14(15(17)18)13-9-7-12(11-16)8-10-13/h7-11,14H,2-6H2,1H3,(H,17,18).
What are the key properties of 2-(4-formylphenyl)octanoic acid?
2-(4-formylphenyl)octanoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formylphenyl)octanoic acid is sourced from PubChem (CID 141188733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).