9-phenoxynonanoic acid

C15H22O3 — CID 15887638

IUPAC9-phenoxynonanoic acid
SMILESO=C(O)CCCCCCCCOc1ccccc1
InChIInChI=1S/C15H22O3/c16-15(17)12-8-3-1-2-4-9-13-18-14-10-6-5-7-11-14/h5-7,10-11H,1-4,8-9,12-13H2,(H,16,17)
InChIKeyYITNQQXGGVABDY-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.88
Rot. Bonds10

About 9-phenoxynonanoic acid

9-phenoxynonanoic acid (PubChem CID 15887638) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 9-phenoxynonanoic acid.

Molecular Properties

Compound Name9-phenoxynonanoic acid
PubChem CID15887638
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name9-phenoxynonanoic acid
SMILESO=C(O)CCCCCCCCOc1ccccc1
InChIInChI=1S/C15H22O3/c16-15(17)12-8-3-1-2-4-9-13-18-14-10-6-5-7-11-14/h5-7,10-11H,1-4,8-9,12-13H2,(H,16,17)
InChIKeyYITNQQXGGVABDY-UHFFFAOYSA-N
XLogP3.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.88
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-(4-phenylphenoxy)nonanoic acid
CID 66874790
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866
2-phenoxypropanoic acid;11-phenoxyundecanoic acid
CID 67508257
5-(4-phenylmethoxyphenoxy)pentanoic acid
CID 11695119
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
6-(4-aminophenoxy)hexanoic acid
CID 3028577
9-(4-fluorophenoxy)nonanoic acid
CID 66875133
5-(4-anilinophenoxy)pentanoic acid
CID 43519556
6-(3,5-diphenylphenoxy)hexanoic acid
CID 18987245
7-naphthalen-2-yloxyheptanoic acid
CID 39371628
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798

Frequently Asked Questions

What is the IUPAC name of 9-phenoxynonanoic acid?
The IUPAC name of 9-phenoxynonanoic acid (CID 15887638) is 9-phenoxynonanoic acid.
What is the SMILES notation for 9-phenoxynonanoic acid?
The canonical SMILES for 9-phenoxynonanoic acid is O=C(O)CCCCCCCCOc1ccccc1.
What is the InChIKey of 9-phenoxynonanoic acid?
The InChIKey is YITNQQXGGVABDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c16-15(17)12-8-3-1-2-4-9-13-18-14-10-6-5-7-11-14/h5-7,10-11H,1-4,8-9,12-13H2,(H,16,17).
What are the key properties of 9-phenoxynonanoic acid?
9-phenoxynonanoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenoxynonanoic acid is sourced from PubChem (CID 15887638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).