2-(2-dodecoxyethoxy)ethyl benzoate

C23H38O4 — CID 19593962

IUPAC2-(2-dodecoxyethoxy)ethyl benzoate
SMILESCCCCCCCCCCCCOCCOCCOC(=O)c1ccccc1
InChIInChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-14-17-25-18-19-26-20-21-27-23(24)22-15-12-11-13-16-22/h11-13,15-16H,2-10,14,17-21H2,1H3
InChIKeyOAHKIYOTXOCPNI-UHFFFAOYSA-N
MW378.55 g/mol
LogP5.80
Rot. Bonds18

About 2-(2-dodecoxyethoxy)ethyl benzoate

2-(2-dodecoxyethoxy)ethyl benzoate (PubChem CID 19593962) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is 2-(2-dodecoxyethoxy)ethyl benzoate.

Molecular Properties

Compound Name2-(2-dodecoxyethoxy)ethyl benzoate
PubChem CID19593962
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name2-(2-dodecoxyethoxy)ethyl benzoate
SMILESCCCCCCCCCCCCOCCOCCOC(=O)c1ccccc1
InChIInChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-14-17-25-18-19-26-20-21-27-23(24)22-15-12-11-13-16-22/h11-13,15-16H,2-10,14,17-21H2,1H3
InChIKeyOAHKIYOTXOCPNI-UHFFFAOYSA-N
XLogP5.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.80
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-dodecoxyethoxy)ethyl benzoate?
The IUPAC name of 2-(2-dodecoxyethoxy)ethyl benzoate (CID 19593962) is 2-(2-dodecoxyethoxy)ethyl benzoate.
What is the SMILES notation for 2-(2-dodecoxyethoxy)ethyl benzoate?
The canonical SMILES for 2-(2-dodecoxyethoxy)ethyl benzoate is CCCCCCCCCCCCOCCOCCOC(=O)c1ccccc1.
What is the InChIKey of 2-(2-dodecoxyethoxy)ethyl benzoate?
The InChIKey is OAHKIYOTXOCPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-14-17-25-18-19-26-20-21-27-23(24)22-15-12-11-13-16-22/h11-13,15-16H,2-10,14,17-21H2,1H3.
What are the key properties of 2-(2-dodecoxyethoxy)ethyl benzoate?
2-(2-dodecoxyethoxy)ethyl benzoate has a molecular weight of 378.55 g/mol, XLogP of 5.80, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-dodecoxyethoxy)ethyl benzoate is sourced from PubChem (CID 19593962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).