9-(4-phenylphenoxy)nonanoic acid

C21H26O3 — CID 66874790

IUPAC9-(4-phenylphenoxy)nonanoic acid
SMILESO=C(O)CCCCCCCCOc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H26O3/c22-21(23)12-8-3-1-2-4-9-17-24-20-15-13-19(14-16-20)18-10-6-5-7-11-18/h5-7,10-11,13-16H,1-4,8-9,12,17H2,(H,22,23)
InChIKeyTWLMOBBFVNEOOI-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.55
Rot. Bonds11

About 9-(4-phenylphenoxy)nonanoic acid

9-(4-phenylphenoxy)nonanoic acid (PubChem CID 66874790) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 9-(4-phenylphenoxy)nonanoic acid.

Molecular Properties

Compound Name9-(4-phenylphenoxy)nonanoic acid
PubChem CID66874790
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name9-(4-phenylphenoxy)nonanoic acid
SMILESO=C(O)CCCCCCCCOc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H26O3/c22-21(23)12-8-3-1-2-4-9-17-24-20-15-13-19(14-16-20)18-10-6-5-7-11-18/h5-7,10-11,13-16H,1-4,8-9,12,17H2,(H,22,23)
InChIKeyTWLMOBBFVNEOOI-UHFFFAOYSA-N
XLogP5.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-phenoxynonanoic acid
CID 15887638
6-(3,5-diphenylphenoxy)hexanoic acid
CID 18987245
2-methylidene-9-(4-phenylphenoxy)nonanoic acid
CID 118914936
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866
5-(4-phenylmethoxyphenoxy)pentanoic acid
CID 11695119
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
6-(4-aminophenoxy)hexanoic acid
CID 3028577
9-(4-fluorophenoxy)nonanoic acid
CID 66875133
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831
5-(4-anilinophenoxy)pentanoic acid
CID 43519556

Frequently Asked Questions

What is the IUPAC name of 9-(4-phenylphenoxy)nonanoic acid?
The IUPAC name of 9-(4-phenylphenoxy)nonanoic acid (CID 66874790) is 9-(4-phenylphenoxy)nonanoic acid.
What is the SMILES notation for 9-(4-phenylphenoxy)nonanoic acid?
The canonical SMILES for 9-(4-phenylphenoxy)nonanoic acid is O=C(O)CCCCCCCCOc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 9-(4-phenylphenoxy)nonanoic acid?
The InChIKey is TWLMOBBFVNEOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c22-21(23)12-8-3-1-2-4-9-17-24-20-15-13-19(14-16-20)18-10-6-5-7-11-18/h5-7,10-11,13-16H,1-4,8-9,12,17H2,(H,22,23).
What are the key properties of 9-(4-phenylphenoxy)nonanoic acid?
9-(4-phenylphenoxy)nonanoic acid has a molecular weight of 326.44 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-phenylphenoxy)nonanoic acid is sourced from PubChem (CID 66874790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).