9-(8-carboxyoctanoyloxymethoxy)-9-oxononanoic acid

C19H32O8 — CID 87582050

IUPAC9-(8-carboxyoctanoyloxymethoxy)-9-oxononanoic acid
SMILESO=C(O)CCCCCCCC(=O)OCOC(=O)CCCCCCCC(=O)O
InChIInChI=1S/C19H32O8/c20-16(21)11-7-3-1-5-9-13-18(24)26-15-27-19(25)14-10-6-2-4-8-12-17(22)23/h1-15H2,(H,20,21)(H,22,23)
InChIKeyXUZSORRHALNFFP-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.66
Rot. Bonds18

About 9-(8-carboxyoctanoyloxymethoxy)-9-oxononanoic acid

9-(8-carboxyoctanoyloxymethoxy)-9-oxononanoic acid (PubChem CID 87582050) has the molecular formula C19H32O8 and a molecular weight of 388.46 g/mol. Its IUPAC name is 9-(8-carboxyoctanoyloxymethoxy)-9-oxononanoic acid.

Molecular Properties

Compound Name9-(8-carboxyoctanoyloxymethoxy)-9-oxononanoic acid
PubChem CID87582050
Molecular FormulaC19H32O8
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Name9-(8-carboxyoctanoyloxymethoxy)-9-oxononanoic acid
SMILESO=C(O)CCCCCCCC(=O)OCOC(=O)CCCCCCCC(=O)O
InChIInChI=1S/C19H32O8/c20-16(21)11-7-3-1-5-9-13-18(24)26-15-27-19(25)14-10-6-2-4-8-12-17(22)23/h1-15H2,(H,20,21)(H,22,23)
InChIKeyXUZSORRHALNFFP-UHFFFAOYSA-N
XLogP3.66
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

azane;6-(5-carboxypentanoyloxymethoxy)-6-oxohexanoic acid
CID 173386370
8-oxo-8-(propanoyloxymethoxy)octanoic acid
CID 151773737
18-(9-carboxynonanoyloxy)octadecanoic acid
CID 87097649
23-ethoxy-23-oxotricosanoic acid
CID 67326593
21-ethoxy-21-oxohenicosanoic acid
CID 155487301
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
8-[8-(7-carboxyheptanoyloxy)-8-oxooctanoyl]oxy-8-oxooctanoic acid
CID 87223442
30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid
CID 57255459
8-(5-carboxypentanoyloxy)-8-oxooctanoic acid
CID 175284815
6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid
CID 87893152
5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid
CID 18380135
14-(2-methoxyethoxy)-14-oxotetradecanoic acid
CID 174560231

Frequently Asked Questions

What is the IUPAC name of 9-(8-carboxyoctanoyloxymethoxy)-9-oxononanoic acid?
The IUPAC name of 9-(8-carboxyoctanoyloxymethoxy)-9-oxononanoic acid (CID 87582050) is 9-(8-carboxyoctanoyloxymethoxy)-9-oxononanoic acid.
What is the SMILES notation for 9-(8-carboxyoctanoyloxymethoxy)-9-oxononanoic acid?
The canonical SMILES for 9-(8-carboxyoctanoyloxymethoxy)-9-oxononanoic acid is O=C(O)CCCCCCCC(=O)OCOC(=O)CCCCCCCC(=O)O.
What is the InChIKey of 9-(8-carboxyoctanoyloxymethoxy)-9-oxononanoic acid?
The InChIKey is XUZSORRHALNFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O8/c20-16(21)11-7-3-1-5-9-13-18(24)26-15-27-19(25)14-10-6-2-4-8-12-17(22)23/h1-15H2,(H,20,21)(H,22,23).
What are the key properties of 9-(8-carboxyoctanoyloxymethoxy)-9-oxononanoic acid?
9-(8-carboxyoctanoyloxymethoxy)-9-oxononanoic acid has a molecular weight of 388.46 g/mol, XLogP of 3.66, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(8-carboxyoctanoyloxymethoxy)-9-oxononanoic acid is sourced from PubChem (CID 87582050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).