2-[1-(2-hexyldodecoxy)propan-2-yloxy]ethyl acetate

C25H50O4 — CID 86278227

IUPAC2-[1-(2-hexyldodecoxy)propan-2-yloxy]ethyl acetate
SMILESCCCCCCCCCCC(CCCCCC)COCC(C)OCCOC(C)=O
InChIInChI=1S/C25H50O4/c1-5-7-9-11-12-13-14-16-18-25(17-15-10-8-6-2)22-27-21-23(3)28-19-20-29-24(4)26/h23,25H,5-22H2,1-4H3
InChIKeyOJDYHYHPMJTDEQ-UHFFFAOYSA-N
MW414.67 g/mol
LogP7.09
Rot. Bonds22

About 2-[1-(2-hexyldodecoxy)propan-2-yloxy]ethyl acetate

2-[1-(2-hexyldodecoxy)propan-2-yloxy]ethyl acetate (PubChem CID 86278227) has the molecular formula C25H50O4 and a molecular weight of 414.67 g/mol. Its IUPAC name is 2-[1-(2-hexyldodecoxy)propan-2-yloxy]ethyl acetate.

Molecular Properties

Compound Name2-[1-(2-hexyldodecoxy)propan-2-yloxy]ethyl acetate
PubChem CID86278227
Molecular FormulaC25H50O4
Molecular Weight414.67 g/mol
Exact Mass414.37
IUPAC Name2-[1-(2-hexyldodecoxy)propan-2-yloxy]ethyl acetate
SMILESCCCCCCCCCCC(CCCCCC)COCC(C)OCCOC(C)=O
InChIInChI=1S/C25H50O4/c1-5-7-9-11-12-13-14-16-18-25(17-15-10-8-6-2)22-27-21-23(3)28-19-20-29-24(4)26/h23,25H,5-22H2,1-4H3
InChIKeyOJDYHYHPMJTDEQ-UHFFFAOYSA-N
XLogP7.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-(2-hexyldodecoxy)propan-2-yloxy]ethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hexyldodecoxy)propan-2-yloxy]ethyl acetate?
The IUPAC name of 2-[1-(2-hexyldodecoxy)propan-2-yloxy]ethyl acetate (CID 86278227) is 2-[1-(2-hexyldodecoxy)propan-2-yloxy]ethyl acetate.
What is the SMILES notation for 2-[1-(2-hexyldodecoxy)propan-2-yloxy]ethyl acetate?
The canonical SMILES for 2-[1-(2-hexyldodecoxy)propan-2-yloxy]ethyl acetate is CCCCCCCCCCC(CCCCCC)COCC(C)OCCOC(C)=O.
What is the InChIKey of 2-[1-(2-hexyldodecoxy)propan-2-yloxy]ethyl acetate?
The InChIKey is OJDYHYHPMJTDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O4/c1-5-7-9-11-12-13-14-16-18-25(17-15-10-8-6-2)22-27-21-23(3)28-19-20-29-24(4)26/h23,25H,5-22H2,1-4H3.
What are the key properties of 2-[1-(2-hexyldodecoxy)propan-2-yloxy]ethyl acetate?
2-[1-(2-hexyldodecoxy)propan-2-yloxy]ethyl acetate has a molecular weight of 414.67 g/mol, XLogP of 7.09, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hexyldodecoxy)propan-2-yloxy]ethyl acetate is sourced from PubChem (CID 86278227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).