nonanoyl 9-oxononanoate

C18H32O4 — CID 134607254

IUPACnonanoyl 9-oxononanoate
SMILESCCCCCCCCC(=O)OC(=O)CCCCCCCC=O
InChIInChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(20)22-18(21)15-12-9-6-7-10-13-16-19/h16H,2-15H2,1H3
InChIKeyAGKCBYUWGUDIJD-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.74
Rot. Bonds15

About nonanoyl 9-oxononanoate

nonanoyl 9-oxononanoate (PubChem CID 134607254) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is nonanoyl 9-oxononanoate.

Molecular Properties

Compound Namenonanoyl 9-oxononanoate
PubChem CID134607254
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namenonanoyl 9-oxononanoate
SMILESCCCCCCCCC(=O)OC(=O)CCCCCCCC=O
InChIInChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(20)22-18(21)15-12-9-6-7-10-13-16-19/h16H,2-15H2,1H3
InChIKeyAGKCBYUWGUDIJD-UHFFFAOYSA-N
XLogP4.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(6-oxohexanoyl) dodecanedioate
CID 57274603
bis(6-oxohexanoyl) hexanedioate
CID 166709220
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
bis(5-oxopentanoyl) decanedioate
CID 175084020
pentadecanoyl hexadecanoate
CID 87499774
henicosanoyl docosanoate
CID 175302110
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194

Frequently Asked Questions

What is the IUPAC name of nonanoyl 9-oxononanoate?
The IUPAC name of nonanoyl 9-oxononanoate (CID 134607254) is nonanoyl 9-oxononanoate.
What is the SMILES notation for nonanoyl 9-oxononanoate?
The canonical SMILES for nonanoyl 9-oxononanoate is CCCCCCCCC(=O)OC(=O)CCCCCCCC=O.
What is the InChIKey of nonanoyl 9-oxononanoate?
The InChIKey is AGKCBYUWGUDIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(20)22-18(21)15-12-9-6-7-10-13-16-19/h16H,2-15H2,1H3.
What are the key properties of nonanoyl 9-oxononanoate?
nonanoyl 9-oxononanoate has a molecular weight of 312.45 g/mol, XLogP of 4.74, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonanoyl 9-oxononanoate is sourced from PubChem (CID 134607254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).