6-[3-(6-acetyloxyhexoxy)-5-(diethylamino)phenoxy]hexyl acetate

C26H43NO6 — CID 122387858

IUPAC6-[3-(6-acetyloxyhexoxy)-5-(diethylamino)phenoxy]hexyl acetate
SMILESCCN(CC)c1cc(OCCCCCCOC(C)=O)cc(OCCCCCCOC(C)=O)c1
InChIInChI=1S/C26H43NO6/c1-5-27(6-2)24-19-25(32-17-13-9-7-11-15-30-22(3)28)21-26(20-24)33-18-14-10-8-12-16-31-23(4)29/h19-21H,5-18H2,1-4H3
InChIKeyDNIYIBDTGZGQSP-UHFFFAOYSA-N
MW465.63 g/mol
LogP5.54
Rot. Bonds19

About 6-[3-(6-acetyloxyhexoxy)-5-(diethylamino)phenoxy]hexyl acetate

6-[3-(6-acetyloxyhexoxy)-5-(diethylamino)phenoxy]hexyl acetate (PubChem CID 122387858) has the molecular formula C26H43NO6 and a molecular weight of 465.63 g/mol. Its IUPAC name is 6-[3-(6-acetyloxyhexoxy)-5-(diethylamino)phenoxy]hexyl acetate.

Molecular Properties

Compound Name6-[3-(6-acetyloxyhexoxy)-5-(diethylamino)phenoxy]hexyl acetate
PubChem CID122387858
Molecular FormulaC26H43NO6
Molecular Weight465.63 g/mol
Exact Mass465.31
IUPAC Name6-[3-(6-acetyloxyhexoxy)-5-(diethylamino)phenoxy]hexyl acetate
SMILESCCN(CC)c1cc(OCCCCCCOC(C)=O)cc(OCCCCCCOC(C)=O)c1
InChIInChI=1S/C26H43NO6/c1-5-27(6-2)24-19-25(32-17-13-9-7-11-15-30-22(3)28)21-26(20-24)33-18-14-10-8-12-16-31-23(4)29/h19-21H,5-18H2,1-4H3
InChIKeyDNIYIBDTGZGQSP-UHFFFAOYSA-N
XLogP5.54
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.63
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 6-[3-(6-acetyloxyhexoxy)-5-(diethylamino)phenoxy]hexyl acetate?
The IUPAC name of 6-[3-(6-acetyloxyhexoxy)-5-(diethylamino)phenoxy]hexyl acetate (CID 122387858) is 6-[3-(6-acetyloxyhexoxy)-5-(diethylamino)phenoxy]hexyl acetate.
What is the SMILES notation for 6-[3-(6-acetyloxyhexoxy)-5-(diethylamino)phenoxy]hexyl acetate?
The canonical SMILES for 6-[3-(6-acetyloxyhexoxy)-5-(diethylamino)phenoxy]hexyl acetate is CCN(CC)c1cc(OCCCCCCOC(C)=O)cc(OCCCCCCOC(C)=O)c1.
What is the InChIKey of 6-[3-(6-acetyloxyhexoxy)-5-(diethylamino)phenoxy]hexyl acetate?
The InChIKey is DNIYIBDTGZGQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO6/c1-5-27(6-2)24-19-25(32-17-13-9-7-11-15-30-22(3)28)21-26(20-24)33-18-14-10-8-12-16-31-23(4)29/h19-21H,5-18H2,1-4H3.
What are the key properties of 6-[3-(6-acetyloxyhexoxy)-5-(diethylamino)phenoxy]hexyl acetate?
6-[3-(6-acetyloxyhexoxy)-5-(diethylamino)phenoxy]hexyl acetate has a molecular weight of 465.63 g/mol, XLogP of 5.54, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(6-acetyloxyhexoxy)-5-(diethylamino)phenoxy]hexyl acetate is sourced from PubChem (CID 122387858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).