4-ethoxy-2-octyldecanoic acid

C20H40O3 — CID 18350336

IUPAC4-ethoxy-2-octyldecanoic acid
SMILESCCCCCCCCC(CC(CCCCCC)OCC)C(=O)O
InChIInChI=1S/C20H40O3/c1-4-7-9-11-12-13-15-18(20(21)22)17-19(23-6-3)16-14-10-8-5-2/h18-19H,4-17H2,1-3H3,(H,21,22)
InChIKeyUDFBQHQZVGPEIV-UHFFFAOYSA-N
MW328.54 g/mol
LogP6.20
Rot. Bonds17

About 4-ethoxy-2-octyldecanoic acid

4-ethoxy-2-octyldecanoic acid (PubChem CID 18350336) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is 4-ethoxy-2-octyldecanoic acid.

Molecular Properties

Compound Name4-ethoxy-2-octyldecanoic acid
PubChem CID18350336
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Name4-ethoxy-2-octyldecanoic acid
SMILESCCCCCCCCC(CC(CCCCCC)OCC)C(=O)O
InChIInChI=1S/C20H40O3/c1-4-7-9-11-12-13-15-18(20(21)22)17-19(23-6-3)16-14-10-8-5-2/h18-19H,4-17H2,1-3H3,(H,21,22)
InChIKeyUDFBQHQZVGPEIV-UHFFFAOYSA-N
XLogP6.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-ethoxy-2-octyldecanoic acid?
The IUPAC name of 4-ethoxy-2-octyldecanoic acid (CID 18350336) is 4-ethoxy-2-octyldecanoic acid.
What is the SMILES notation for 4-ethoxy-2-octyldecanoic acid?
The canonical SMILES for 4-ethoxy-2-octyldecanoic acid is CCCCCCCCC(CC(CCCCCC)OCC)C(=O)O.
What is the InChIKey of 4-ethoxy-2-octyldecanoic acid?
The InChIKey is UDFBQHQZVGPEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3/c1-4-7-9-11-12-13-15-18(20(21)22)17-19(23-6-3)16-14-10-8-5-2/h18-19H,4-17H2,1-3H3,(H,21,22).
What are the key properties of 4-ethoxy-2-octyldecanoic acid?
4-ethoxy-2-octyldecanoic acid has a molecular weight of 328.54 g/mol, XLogP of 6.20, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-octyldecanoic acid is sourced from PubChem (CID 18350336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).