10-(3-ethyloctan-3-yloxy)-10-oxodecanoic acid

C20H38O4 — CID 19846722

IUPAC10-(3-ethyloctan-3-yloxy)-10-oxodecanoic acid
SMILESCCCCCC(CC)(CC)OC(=O)CCCCCCCCC(=O)O
InChIInChI=1S/C20H38O4/c1-4-7-14-17-20(5-2,6-3)24-19(23)16-13-11-9-8-10-12-15-18(21)22/h4-17H2,1-3H3,(H,21,22)
InChIKeyVMUMZSISAMFBFD-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.87
Rot. Bonds16

About 10-(3-ethyloctan-3-yloxy)-10-oxodecanoic acid

10-(3-ethyloctan-3-yloxy)-10-oxodecanoic acid (PubChem CID 19846722) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 10-(3-ethyloctan-3-yloxy)-10-oxodecanoic acid.

Molecular Properties

Compound Name10-(3-ethyloctan-3-yloxy)-10-oxodecanoic acid
PubChem CID19846722
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name10-(3-ethyloctan-3-yloxy)-10-oxodecanoic acid
SMILESCCCCCC(CC)(CC)OC(=O)CCCCCCCCC(=O)O
InChIInChI=1S/C20H38O4/c1-4-7-14-17-20(5-2,6-3)24-19(23)16-13-11-9-8-10-12-15-18(21)22/h4-17H2,1-3H3,(H,21,22)
InChIKeyVMUMZSISAMFBFD-UHFFFAOYSA-N
XLogP5.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(3-ethyloctan-3-yloxy)-10-oxodecanoic acid?
The IUPAC name of 10-(3-ethyloctan-3-yloxy)-10-oxodecanoic acid (CID 19846722) is 10-(3-ethyloctan-3-yloxy)-10-oxodecanoic acid.
What is the SMILES notation for 10-(3-ethyloctan-3-yloxy)-10-oxodecanoic acid?
The canonical SMILES for 10-(3-ethyloctan-3-yloxy)-10-oxodecanoic acid is CCCCCC(CC)(CC)OC(=O)CCCCCCCCC(=O)O.
What is the InChIKey of 10-(3-ethyloctan-3-yloxy)-10-oxodecanoic acid?
The InChIKey is VMUMZSISAMFBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-4-7-14-17-20(5-2,6-3)24-19(23)16-13-11-9-8-10-12-15-18(21)22/h4-17H2,1-3H3,(H,21,22).
What are the key properties of 10-(3-ethyloctan-3-yloxy)-10-oxodecanoic acid?
10-(3-ethyloctan-3-yloxy)-10-oxodecanoic acid has a molecular weight of 342.52 g/mol, XLogP of 5.87, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-ethyloctan-3-yloxy)-10-oxodecanoic acid is sourced from PubChem (CID 19846722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).