10-(8-methoxyoctoxy)-10-methylundecane-2,9-dione

C21H40O4 — CID 23405004

IUPAC10-(8-methoxyoctoxy)-10-methylundecane-2,9-dione
SMILESCOCCCCCCCCOC(C)(C)C(=O)CCCCCCC(C)=O
InChIInChI=1S/C21H40O4/c1-19(22)15-11-7-8-12-16-20(23)21(2,3)25-18-14-10-6-5-9-13-17-24-4/h5-18H2,1-4H3
InChIKeyOXRGTZPXSFVVIJ-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.27
Rot. Bonds18

About 10-(8-methoxyoctoxy)-10-methylundecane-2,9-dione

10-(8-methoxyoctoxy)-10-methylundecane-2,9-dione (PubChem CID 23405004) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 10-(8-methoxyoctoxy)-10-methylundecane-2,9-dione.

Molecular Properties

Compound Name10-(8-methoxyoctoxy)-10-methylundecane-2,9-dione
PubChem CID23405004
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name10-(8-methoxyoctoxy)-10-methylundecane-2,9-dione
SMILESCOCCCCCCCCOC(C)(C)C(=O)CCCCCCC(C)=O
InChIInChI=1S/C21H40O4/c1-19(22)15-11-7-8-12-16-20(23)21(2,3)25-18-14-10-6-5-9-13-17-24-4/h5-18H2,1-4H3
InChIKeyOXRGTZPXSFVVIJ-UHFFFAOYSA-N
XLogP5.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 10-(8-methoxyoctoxy)-10-methylundecane-2,9-dione?
The IUPAC name of 10-(8-methoxyoctoxy)-10-methylundecane-2,9-dione (CID 23405004) is 10-(8-methoxyoctoxy)-10-methylundecane-2,9-dione.
What is the SMILES notation for 10-(8-methoxyoctoxy)-10-methylundecane-2,9-dione?
The canonical SMILES for 10-(8-methoxyoctoxy)-10-methylundecane-2,9-dione is COCCCCCCCCOC(C)(C)C(=O)CCCCCCC(C)=O.
What is the InChIKey of 10-(8-methoxyoctoxy)-10-methylundecane-2,9-dione?
The InChIKey is OXRGTZPXSFVVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-19(22)15-11-7-8-12-16-20(23)21(2,3)25-18-14-10-6-5-9-13-17-24-4/h5-18H2,1-4H3.
What are the key properties of 10-(8-methoxyoctoxy)-10-methylundecane-2,9-dione?
10-(8-methoxyoctoxy)-10-methylundecane-2,9-dione has a molecular weight of 356.55 g/mol, XLogP of 5.27, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(8-methoxyoctoxy)-10-methylundecane-2,9-dione is sourced from PubChem (CID 23405004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).