9-[3-(3-hydroxyphenoxy)phenoxy]-9-oxononanoic acid

C21H24O6 — CID 66846062

IUPAC9-[3-(3-hydroxyphenoxy)phenoxy]-9-oxononanoic acid
SMILESO=C(O)CCCCCCCC(=O)Oc1cccc(Oc2cccc(O)c2)c1
InChIInChI=1S/C21H24O6/c22-16-8-6-9-17(14-16)26-18-10-7-11-19(15-18)27-21(25)13-5-3-1-2-4-12-20(23)24/h6-11,14-15,22H,1-5,12-13H2,(H,23,24)
InChIKeyCOCCZUMBWPQWMN-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.91
Rot. Bonds11

About 9-[3-(3-hydroxyphenoxy)phenoxy]-9-oxononanoic acid

9-[3-(3-hydroxyphenoxy)phenoxy]-9-oxononanoic acid (PubChem CID 66846062) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 9-[3-(3-hydroxyphenoxy)phenoxy]-9-oxononanoic acid.

Molecular Properties

Compound Name9-[3-(3-hydroxyphenoxy)phenoxy]-9-oxononanoic acid
PubChem CID66846062
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name9-[3-(3-hydroxyphenoxy)phenoxy]-9-oxononanoic acid
SMILESO=C(O)CCCCCCCC(=O)Oc1cccc(Oc2cccc(O)c2)c1
InChIInChI=1S/C21H24O6/c22-16-8-6-9-17(14-16)26-18-10-7-11-19(15-18)27-21(25)13-5-3-1-2-4-12-20(23)24/h6-11,14-15,22H,1-5,12-13H2,(H,23,24)
InChIKeyCOCCZUMBWPQWMN-UHFFFAOYSA-N
XLogP4.91
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-[3-(3-hydroxyphenoxy)phenoxy]-9-oxononanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate
CID 66808075
50-oxo-50-phenoxypentacontanoic acid
CID 139682644
52-oxo-52-phenoxydopentacontanoic acid
CID 139682709
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012
59-oxo-59-phenoxynonapentacontanoic acid
CID 139682621
(3-hydroxyphenyl) pentanoate
CID 68903948
8-naphthalen-2-yloxy-8-oxooctanoic acid
CID 70617046
diphenyl nonanedioate
CID 18428919
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
bis(3,4-dihydroxyphenyl) heptanedioate
CID 139661214
[3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate
CID 46863601
benzene-1,3-diol;bis(heptadecanoic acid)
CID 159990234

Frequently Asked Questions

What is the IUPAC name of 9-[3-(3-hydroxyphenoxy)phenoxy]-9-oxononanoic acid?
The IUPAC name of 9-[3-(3-hydroxyphenoxy)phenoxy]-9-oxononanoic acid (CID 66846062) is 9-[3-(3-hydroxyphenoxy)phenoxy]-9-oxononanoic acid.
What is the SMILES notation for 9-[3-(3-hydroxyphenoxy)phenoxy]-9-oxononanoic acid?
The canonical SMILES for 9-[3-(3-hydroxyphenoxy)phenoxy]-9-oxononanoic acid is O=C(O)CCCCCCCC(=O)Oc1cccc(Oc2cccc(O)c2)c1.
What is the InChIKey of 9-[3-(3-hydroxyphenoxy)phenoxy]-9-oxononanoic acid?
The InChIKey is COCCZUMBWPQWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c22-16-8-6-9-17(14-16)26-18-10-7-11-19(15-18)27-21(25)13-5-3-1-2-4-12-20(23)24/h6-11,14-15,22H,1-5,12-13H2,(H,23,24).
What are the key properties of 9-[3-(3-hydroxyphenoxy)phenoxy]-9-oxononanoic acid?
9-[3-(3-hydroxyphenoxy)phenoxy]-9-oxononanoic acid has a molecular weight of 372.42 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(3-hydroxyphenoxy)phenoxy]-9-oxononanoic acid is sourced from PubChem (CID 66846062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).