2-[2-[2-(2-hexadecoxypropoxy)ethoxy]ethoxy]ethyl acetate

C27H54O6 — CID 57483199

IUPAC2-[2-[2-(2-hexadecoxypropoxy)ethoxy]ethoxy]ethyl acetate
SMILESCCCCCCCCCCCCCCCCOC(C)COCCOCCOCCOC(C)=O
InChIInChI=1S/C27H54O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-26(2)25-31-22-21-29-19-20-30-23-24-33-27(3)28/h26H,4-25H2,1-3H3
InChIKeyDTWLQQWJHSNQKD-UHFFFAOYSA-N
MW474.72 g/mol
LogP6.49
Rot. Bonds27

About 2-[2-[2-(2-hexadecoxypropoxy)ethoxy]ethoxy]ethyl acetate

2-[2-[2-(2-hexadecoxypropoxy)ethoxy]ethoxy]ethyl acetate (PubChem CID 57483199) has the molecular formula C27H54O6 and a molecular weight of 474.72 g/mol. Its IUPAC name is 2-[2-[2-(2-hexadecoxypropoxy)ethoxy]ethoxy]ethyl acetate.

Molecular Properties

Compound Name2-[2-[2-(2-hexadecoxypropoxy)ethoxy]ethoxy]ethyl acetate
PubChem CID57483199
Molecular FormulaC27H54O6
Molecular Weight474.72 g/mol
Exact Mass474.39
IUPAC Name2-[2-[2-(2-hexadecoxypropoxy)ethoxy]ethoxy]ethyl acetate
SMILESCCCCCCCCCCCCCCCCOC(C)COCCOCCOCCOC(C)=O
InChIInChI=1S/C27H54O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-26(2)25-31-22-21-29-19-20-30-23-24-33-27(3)28/h26H,4-25H2,1-3H3
InChIKeyDTWLQQWJHSNQKD-UHFFFAOYSA-N
XLogP6.49
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.72
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-(2-hexadecoxypropoxy)ethoxy]ethoxy]ethyl acetate?
The IUPAC name of 2-[2-[2-(2-hexadecoxypropoxy)ethoxy]ethoxy]ethyl acetate (CID 57483199) is 2-[2-[2-(2-hexadecoxypropoxy)ethoxy]ethoxy]ethyl acetate.
What is the SMILES notation for 2-[2-[2-(2-hexadecoxypropoxy)ethoxy]ethoxy]ethyl acetate?
The canonical SMILES for 2-[2-[2-(2-hexadecoxypropoxy)ethoxy]ethoxy]ethyl acetate is CCCCCCCCCCCCCCCCOC(C)COCCOCCOCCOC(C)=O.
What is the InChIKey of 2-[2-[2-(2-hexadecoxypropoxy)ethoxy]ethoxy]ethyl acetate?
The InChIKey is DTWLQQWJHSNQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-26(2)25-31-22-21-29-19-20-30-23-24-33-27(3)28/h26H,4-25H2,1-3H3.
What are the key properties of 2-[2-[2-(2-hexadecoxypropoxy)ethoxy]ethoxy]ethyl acetate?
2-[2-[2-(2-hexadecoxypropoxy)ethoxy]ethoxy]ethyl acetate has a molecular weight of 474.72 g/mol, XLogP of 6.49, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-hexadecoxypropoxy)ethoxy]ethoxy]ethyl acetate is sourced from PubChem (CID 57483199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).