18-(9-carboxynonanoyloxy)octadecanoic acid

C28H52O6 — CID 87097649

IUPAC18-(9-carboxynonanoyloxy)octadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)O
InChIInChI=1S/C28H52O6/c29-26(30)22-18-14-10-8-6-4-2-1-3-5-7-9-13-17-21-25-34-28(33)24-20-16-12-11-15-19-23-27(31)32/h1-25H2,(H,29,30)(H,31,32)
InChIKeyNKXXWYOHEZOJDP-UHFFFAOYSA-N
MW484.72 g/mol
LogP8.06
Rot. Bonds27

About 18-(9-carboxynonanoyloxy)octadecanoic acid

18-(9-carboxynonanoyloxy)octadecanoic acid (PubChem CID 87097649) has the molecular formula C28H52O6 and a molecular weight of 484.72 g/mol. Its IUPAC name is 18-(9-carboxynonanoyloxy)octadecanoic acid.

Molecular Properties

Compound Name18-(9-carboxynonanoyloxy)octadecanoic acid
PubChem CID87097649
Molecular FormulaC28H52O6
Molecular Weight484.72 g/mol
Exact Mass484.38
IUPAC Name18-(9-carboxynonanoyloxy)octadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)O
InChIInChI=1S/C28H52O6/c29-26(30)22-18-14-10-8-6-4-2-1-3-5-7-9-13-17-21-25-34-28(33)24-20-16-12-11-15-19-23-27(31)32/h1-25H2,(H,29,30)(H,31,32)
InChIKeyNKXXWYOHEZOJDP-UHFFFAOYSA-N
XLogP8.06
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid
CID 102514507
5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid
CID 18380135
6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid
CID 101096929
15-(15-hydroxypentadecanoyloxy)pentadecanoic acid
CID 5204801
5-(6-hydroxyhexanoyloxy)pentanoic acid
CID 87986375
6-[6-[6-[6-[6-[6-[6-[6-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88979293
8-(7-hydroxyheptoxy)-8-oxooctanoic acid
CID 162853093
7-(7-hydroxyheptanoyloxy)heptanoic acid
CID 90997926
6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol
CID 87078345
10-(14-hydroxytetradecoxy)-10-oxodecanoic acid;hydrate
CID 155272403
21-tetradecanoyloxyhenicosanoic acid
CID 170564306
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313

Frequently Asked Questions

What is the IUPAC name of 18-(9-carboxynonanoyloxy)octadecanoic acid?
The IUPAC name of 18-(9-carboxynonanoyloxy)octadecanoic acid (CID 87097649) is 18-(9-carboxynonanoyloxy)octadecanoic acid.
What is the SMILES notation for 18-(9-carboxynonanoyloxy)octadecanoic acid?
The canonical SMILES for 18-(9-carboxynonanoyloxy)octadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)O.
What is the InChIKey of 18-(9-carboxynonanoyloxy)octadecanoic acid?
The InChIKey is NKXXWYOHEZOJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O6/c29-26(30)22-18-14-10-8-6-4-2-1-3-5-7-9-13-17-21-25-34-28(33)24-20-16-12-11-15-19-23-27(31)32/h1-25H2,(H,29,30)(H,31,32).
What are the key properties of 18-(9-carboxynonanoyloxy)octadecanoic acid?
18-(9-carboxynonanoyloxy)octadecanoic acid has a molecular weight of 484.72 g/mol, XLogP of 8.06, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(9-carboxynonanoyloxy)octadecanoic acid is sourced from PubChem (CID 87097649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).